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CHEMDIV-ZINC04793510

 MMsINC code: MMs00956883
Type: Neutral
Formula: C32H34N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CCN(CC1)Cc1ccccc1)c1c2c(n(c1)C
)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(38)35(30)2)31(37)33-23-16-18-36(19-17-23)20-22-10-4-3-5-11-22/h3-15,21,23,29-30H,16-20H2,1-2H3,(H,33,37)/t29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.65 g/mol  logS: -5.826  SlogP: 5.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941496  Sterimol/B1: 4.61345  Sterimol/B2: 5.91217  Sterimol/B3: 6.48805
  Sterimol/B4: 6.49215  Sterimol/L: 20.0323 
 
 Surface and Volume Properties
  Accessible surface: 834.706  Positive charged surface: 566.525  Negative charged surface: 264.253  Volume: 507.375
  Hydrophobic surface: 778.984  Hydrophilic surface: 55.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956884
CHEMDIV-ZINC04793510