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CHEMDIV-ZINC04938751

 MMsINC code: MMs00971556
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCN(Cc1ccccc1)C)cccc2)C
InChI:   InChI=1/C25H28N4O2/c1-27(17-18-10-5-4-6-11-18)15-9-14-26-24(30)22-16-20-23(28(22)2)19-12-7-8-13-21(19)29(3)25(20)31/h4-8,10-13,16H,9,14-15,17H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.5024  SlogP: 4.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024064  Sterimol/B1: 3.60104  Sterimol/B2: 3.85621  Sterimol/B3: 4.65682
  Sterimol/B4: 6.4455  Sterimol/L: 21.3323 
 
 Surface and Volume Properties
  Accessible surface: 726.318  Positive charged surface: 488.193  Negative charged surface: 238.125  Volume: 417.125
  Hydrophobic surface: 625.102  Hydrophilic surface: 101.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00971557
CHEMDIV-ZINC04938751