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CHEMDIV-ZINC04922100

 MMsINC code: MMs00967958
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)N1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-31-15-14-28-23(20-16-26-21-11-5-4-8-17(20)21)22(25(30)27-12-6-7-13-27)18-9-2-3-10-19(18)24(28)29/h2-5,8-11,16,22-23,26H,6-7,12-15H2,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.30285  SlogP: 3.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439917  Sterimol/B1: 2.94832  Sterimol/B2: 4.46764  Sterimol/B3: 8.21394
  Sterimol/B4: 8.76092  Sterimol/L: 14.6155 
 
 Surface and Volume Properties
  Accessible surface: 659.774  Positive charged surface: 464.375  Negative charged surface: 193.084  Volume: 409.125
  Hydrophobic surface: 591.766  Hydrophilic surface: 68.008
 
 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.