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IBS-ZINC02131886

 MMsINC code: MMs01793126
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccc(cc1)C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C2=O)C1CC1
)C
InChI:   InChI=1/C25H25N3O3/c1-25-23-22(18-5-3-4-6-20(18)26-23)19(15-7-11-17(31-2)12-8-15)13-28(25)21(29)14-27(24(25)30)16-9-10-16/h3-8,11-12,16,19,26H,9-10,13-14H2,1-2H3/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.83956  SlogP: 3.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328827  Sterimol/B1: 2.35443  Sterimol/B2: 2.92628  Sterimol/B3: 6.39546
  Sterimol/B4: 10.9053  Sterimol/L: 14.8224 
 
 Surface and Volume Properties
  Accessible surface: 631.545  Positive charged surface: 404.046  Negative charged surface: 223.196  Volume: 395.25
  Hydrophobic surface: 503.449  Hydrophilic surface: 128.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.