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PUBCHEM-ZINC03063900

 MMsINC code: MMs02988450
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1ccc(cc1N1C(c2n(CC1=O)ccc2)C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C23H29N3O3/c1-15-6-9-17(10-7-15)24-23(28)22-18-5-4-12-25(18)14-21(27)26(22)19-13-16(2)8-11-20(19)29-3/h4-5,8,11-13,15,17,22H,6-7,9-10,14H2,1-3H3,(H,24,28)/t15-,17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.5711  SlogP: 3.94982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123644  Sterimol/B1: 2.30101  Sterimol/B2: 2.91161  Sterimol/B3: 5.92563
  Sterimol/B4: 11.4527  Sterimol/L: 16.4586 
 
 Surface and Volume Properties
  Accessible surface: 678.894  Positive charged surface: 479.534  Negative charged surface: 199.36  Volume: 394.375
  Hydrophobic surface: 588.245  Hydrophilic surface: 90.649
 
 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.