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IBS-ZINC04000452

 MMsINC code: MMs01873999
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C)c1cc2cc([nH]c2cc1OC)C(=O)N1CCCCC1c1cccnc1
InChI:   InChI=1/C21H23N3O3/c1-26-19-11-15-10-17(23-16(15)12-20(19)27-2)21(25)24-9-4-3-7-18(24)14-6-5-8-22-13-14/h5-6,8,10-13,18,23H,3-4,7,9H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.23251  SlogP: 4.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120052  Sterimol/B1: 2.3747  Sterimol/B2: 3.36093  Sterimol/B3: 6.10326
  Sterimol/B4: 7.35519  Sterimol/L: 15.2715 
 
 Surface and Volume Properties
  Accessible surface: 623.17  Positive charged surface: 481.068  Negative charged surface: 137.185  Volume: 348.75
  Hydrophobic surface: 562.123  Hydrophilic surface: 61.047
 
 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.