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IFLAB-ZINC03007667

MMsINC code: MMs02004509

Type: Neutral
Formula: C23H29N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C23H29N3O4/c1-16-11-17(2)13-26(12-16)23(29)22(28)19-14-25(20-6-4-3-5-18(19)20)15-21(27)24-7-9-30-10-8-24/h3-6,14,16-17H,7-13,15H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -3.45603  SlogP: 2.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699026  Sterimol/B1: 2.15778  Sterimol/B2: 3.29744  Sterimol/B3: 4.50407
  Sterimol/B4: 10.2486  Sterimol/L: 16.889 
 
 Surface and Volume Properties
  Accessible surface: 695.074  Positive charged surface: 499.8  Negative charged surface: 189.312  Volume: 399.75
  Hydrophobic surface: 568.88  Hydrophilic surface: 126.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.