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IBS-ZINC02091108

 MMsINC code: MMs01782285
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C24H25N3O4/c1-24-22-17(18-12-16(30-2)8-9-19(18)25-22)10-11-27(24)21(28)14-26(23(24)29)13-15-6-4-5-7-20(15)31-3/h4-9,12,25H,10-11,13-14H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.463  SlogP: 3.40527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177208  Sterimol/B1: 2.35427  Sterimol/B2: 2.88258  Sterimol/B3: 6.36385
  Sterimol/B4: 8.75336  Sterimol/L: 15.9066 
 
 Surface and Volume Properties
  Accessible surface: 631.901  Positive charged surface: 445.465  Negative charged surface: 180.76  Volume: 396.125
  Hydrophobic surface: 541.416  Hydrophilic surface: 90.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.