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CHEMDIV-ZINC03030733

 MMsINC code: MMs00905292
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1N(Cc2ccccc2)C(c2c1c(n(C)c2C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H29N3O2/c1-15-19-20(16(2)25(15)3)23(28)26(14-17-10-6-4-7-11-17)21(19)22(27)24-18-12-8-5-9-13-18/h4,6-7,10-11,18,21H,5,8-9,12-14H2,1-3H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.92304  SlogP: 4.50904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130792  Sterimol/B1: 2.49752  Sterimol/B2: 4.6848  Sterimol/B3: 5.74402
  Sterimol/B4: 8.2615  Sterimol/L: 16.3084 
 
 Surface and Volume Properties
  Accessible surface: 660.163  Positive charged surface: 455.943  Negative charged surface: 204.22  Volume: 389.125
  Hydrophobic surface: 592.604  Hydrophilic surface: 67.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.