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NCID-ZINC01656501

 MMsINC code: MMs02294968
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C1N2C(Cc3c([nH]c4c3cccc4)C2CC(C)C)C(=O)NC1COC(C)(C)C
InChI:   InChI=1/C23H31N3O3/c1-13(2)10-18-20-15(14-8-6-7-9-16(14)24-20)11-19-21(27)25-17(22(28)26(18)19)12-29-23(3,4)5/h6-9,13,17-19,24H,10-12H2,1-5H3,(H,25,27)/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -5.05681  SlogP: 3.41737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12929  Sterimol/B1: 2.44009  Sterimol/B2: 3.13023  Sterimol/B3: 6.55336
  Sterimol/B4: 10.5417  Sterimol/L: 16.5242 
 
 Surface and Volume Properties
  Accessible surface: 678.954  Positive charged surface: 439.272  Negative charged surface: 234.155  Volume: 397.25
  Hydrophobic surface: 488.05  Hydrophilic surface: 190.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.