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PUBCHEM-ZINC03305931

 MMsINC code: MMs03011470
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)C1CCN(CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C24H29N3O3/c1-3-27-21-8-6-5-7-19(21)20-15-18(9-10-22(20)27)25-23(28)16-26-13-11-17(12-14-26)24(29)30-4-2/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.8869  SlogP: 4.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200611  Sterimol/B1: 2.82075  Sterimol/B2: 3.52594  Sterimol/B3: 5.03634
  Sterimol/B4: 6.69447  Sterimol/L: 20.3097 
 
 Surface and Volume Properties
  Accessible surface: 723.069  Positive charged surface: 499.387  Negative charged surface: 212.626  Volume: 409.5
  Hydrophobic surface: 605.894  Hydrophilic surface: 117.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03011471
PUBCHEM-ZINC03305931