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CHEMDIV-ZINC04904884

 MMsINC code: MMs00962856
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCCC1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C1CCCCC1
InChI:   InChI=1/C24H29N3O3/c1-26-20-12-6-5-11-18(20)21-19(23(28)25-14-17-10-7-13-30-17)15-27(24(29)22(21)26)16-8-3-2-4-9-16/h5-6,11-12,15-17H,2-4,7-10,13-14H2,1H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.50514  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566472  Sterimol/B1: 3.57691  Sterimol/B2: 3.69791  Sterimol/B3: 7.31137
  Sterimol/B4: 7.39808  Sterimol/L: 16.4969 
 
 Surface and Volume Properties
  Accessible surface: 688.026  Positive charged surface: 502.613  Negative charged surface: 179.573  Volume: 399.5
  Hydrophobic surface: 621.634  Hydrophilic surface: 66.392
 
 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.