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CHEMDIV-ZINC06780580

 MMsINC code: MMs01021275
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1c2c(N(CC1C)C(=O)CCC(=O)N1CCN(CC1)c1ccccc1)cc(cc2)C
InChI:   InChI=1/C24H29N3O3/c1-18-8-9-22-21(16-18)27(17-19(2)30-22)24(29)11-10-23(28)26-14-12-25(13-15-26)20-6-4-3-5-7-20/h3-9,16,19H,10-15,17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.18234  SlogP: 3.23792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313733  Sterimol/B1: 2.01973  Sterimol/B2: 3.77305  Sterimol/B3: 3.97315
  Sterimol/B4: 10.0466  Sterimol/L: 20.2969 
 
 Surface and Volume Properties
  Accessible surface: 712.87  Positive charged surface: 492.921  Negative charged surface: 219.95  Volume: 403.75
  Hydrophobic surface: 619.676  Hydrophilic surface: 93.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.