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CHEMDIV-ZINC04111853

 MMsINC code: MMs00927288
Type: Neutral
Formula: C25H23N3O3
SMILES:   o1c(ccc1C)CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23N3O3/c1-15-11-12-16(31-15)13-27-24(29)22-18-8-3-4-9-19(18)25(30)28(2)23(22)20-14-26-21-10-6-5-7-17(20)21/h3-12,14,22-23,26H,13H2,1-2H3,(H,27,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.54668  SlogP: 4.65812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187479  Sterimol/B1: 4.16541  Sterimol/B2: 5.89265  Sterimol/B3: 5.93626
  Sterimol/B4: 6.30652  Sterimol/L: 17.4421 
 
 Surface and Volume Properties
  Accessible surface: 696.018  Positive charged surface: 418.959  Negative charged surface: 273.326  Volume: 397.125
  Hydrophobic surface: 590.714  Hydrophilic surface: 105.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.