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COMGENEX-ZINC04754314

 MMsINC code: MMs01158055
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O2/c1-15(2)17(4)25-22(27)13-20(18-9-6-10-19(12-18)28-5)21-14-24-23-16(3)8-7-11-26(21)23/h6-12,14-15,17,20H,13H2,1-5H3,(H,25,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.62591  SlogP: 4.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123647  Sterimol/B1: 2.40073  Sterimol/B2: 3.30251  Sterimol/B3: 5.54602
  Sterimol/B4: 11.4374  Sterimol/L: 17.0141 
 
 Surface and Volume Properties
  Accessible surface: 691.682  Positive charged surface: 468.272  Negative charged surface: 223.41  Volume: 390
  Hydrophobic surface: 585.936  Hydrophilic surface: 105.746
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.