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AURORAFEINCHEMIE-ZINC02121359

 MMsINC code: MMs00450796
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C)CCCOCCCC
InChI:   InChI=1/C23H31N3O3/c1-4-5-12-29-13-8-11-25-15-20(27)26-19(22(25)28)14-17-16-9-6-7-10-18(16)24-21(17)23(26,2)3/h6-7,9-10,19,24H,4-5,8,11-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -4.31016  SlogP: 3.51677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419378  Sterimol/B1: 2.5035  Sterimol/B2: 5.18078  Sterimol/B3: 5.50386
  Sterimol/B4: 5.57816  Sterimol/L: 22.9003 
 
 Surface and Volume Properties
  Accessible surface: 708.546  Positive charged surface: 504.808  Negative charged surface: 198.541  Volume: 398.125
  Hydrophobic surface: 580.083  Hydrophilic surface: 128.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.