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COMGENEX-ZINC06766140

 MMsINC code: MMs01201632
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(c2ccccc2CC)C(=O)N(c2c1cccc2)C(CC)C(=O)NCCC
InChI:   InChI=1/C23H27N3O3/c1-4-15-24-21(27)18(6-3)25-20-14-10-8-12-17(20)22(28)26(23(25)29)19-13-9-7-11-16(19)5-2/h7-14,18H,4-6,15H2,1-3H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.456  SlogP: 4.14057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247392  Sterimol/B1: 3.46361  Sterimol/B2: 4.05048  Sterimol/B3: 6.41692
  Sterimol/B4: 9.16034  Sterimol/L: 15.1417 
 
 Surface and Volume Properties
  Accessible surface: 663.016  Positive charged surface: 421.367  Negative charged surface: 241.65  Volume: 389.25
  Hydrophobic surface: 546.052  Hydrophilic surface: 116.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.