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CHEMDIV-ZINC06877469

 MMsINC code: MMs01052885
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-21-16-25(23(29)20-8-4-5-13-26(20)21)15-18-9-11-19(12-10-18)22(28)24-14-17-6-2-1-3-7-17/h1-3,6-7,9-12,20H,4-5,8,13-16H2,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.30862  SlogP: 2.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606206  Sterimol/B1: 2.61646  Sterimol/B2: 3.7238  Sterimol/B3: 4.71989
  Sterimol/B4: 6.94959  Sterimol/L: 20.0502 
 
 Surface and Volume Properties
  Accessible surface: 677.768  Positive charged surface: 435.508  Negative charged surface: 242.261  Volume: 381.875
  Hydrophobic surface: 557.175  Hydrophilic surface: 120.593
 
 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.