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IBS-ZINC02146941

 MMsINC code: MMs01795188
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1)CCCCCO
InChI:   InChI=1/C25H27N3O3/c29-14-8-2-7-13-27-16-22(30)28-21(25(27)31)15-19-18-11-5-6-12-20(18)26-23(19)24(28)17-9-3-1-4-10-17/h1,3-6,9-12,21,24,26,29H,2,7-8,13-16H2/t21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.4378  SlogP: 3.11087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050273  Sterimol/B1: 2.41488  Sterimol/B2: 3.30729  Sterimol/B3: 4.4037
  Sterimol/B4: 10.9413  Sterimol/L: 20.1388 
 
 Surface and Volume Properties
  Accessible surface: 705.113  Positive charged surface: 483.213  Negative charged surface: 217.052  Volume: 401.375
  Hydrophobic surface: 589.189  Hydrophilic surface: 115.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.