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CHEMDIV-ZINC04793218

 MMsINC code: MMs00956777
Type: Neutral
Formula: C29H36N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCC(CC1)C)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C29H36N4O2/c1-20-13-17-33(18-14-20)16-8-15-30-28(34)26-22-10-4-5-11-23(22)29(35)32(3)27(26)24-19-31(2)25-12-7-6-9-21(24)25/h4-7,9-12,19-20,26-27H,8,13-18H2,1-3H3,(H,30,34)/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.633 g/mol  logS: -4.97686  SlogP: 4.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502159  Sterimol/B1: 2.76342  Sterimol/B2: 4.85478  Sterimol/B3: 6.26774
  Sterimol/B4: 8.54512  Sterimol/L: 20.2183 
 
 Surface and Volume Properties
  Accessible surface: 779.156  Positive charged surface: 563.399  Negative charged surface: 212.693  Volume: 479.5
  Hydrophobic surface: 700.072  Hydrophilic surface: 79.084
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956778
CHEMDIV-ZINC04793218