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ENAMINE-ZINC04601022

 MMsINC code: MMs01550268
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)N2CC(CCC2)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-18-9-8-14-26(16-18)21(28)17-27-22(29)24(25-23(27)30,20-12-6-3-7-13-20)15-19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3,(H,25,30)/t18-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.65426  SlogP: 3.24637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103526  Sterimol/B1: 3.20181  Sterimol/B2: 5.49932  Sterimol/B3: 5.61086
  Sterimol/B4: 5.77298  Sterimol/L: 16.7813 
 
 Surface and Volume Properties
  Accessible surface: 636.199  Positive charged surface: 411.599  Negative charged surface: 224.6  Volume: 395.125
  Hydrophobic surface: 537.366  Hydrophilic surface: 98.833
 
 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.