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PUBCHEM-ZINC01367076

 MMsINC code: MMs02799949
Type: Neutral
Formula: C21H27N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)N1CCCC1
InChI:   InChI=1/C21H27N3O3/c1-15-6-7-19-16(11-15)12-17(20(25)22-19)13-24(14-18-5-4-10-27-18)21(26)23-8-2-3-9-23/h6-7,11-12,18H,2-5,8-10,13-14H2,1H3,(H,22,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=133.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.74791  SlogP: 3.02732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826597  Sterimol/B1: 3.43881  Sterimol/B2: 4.1467  Sterimol/B3: 4.35915
  Sterimol/B4: 6.06587  Sterimol/L: 17.0813 
 
 Surface and Volume Properties
  Accessible surface: 624.052  Positive charged surface: 456.339  Negative charged surface: 167.714  Volume: 363
  Hydrophobic surface: 536.389  Hydrophilic surface: 87.663
 
 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.