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PUBCHEM-ZINC05311836

 MMsINC code: MMs03237413
Type: Neutral
Formula: C23H30N4O
SMILES:   OC1(CCCCC1)C(n1nnc2c1cccc2)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H30N4O/c1-3-26(4-2)19-14-12-18(13-15-19)22(23(28)16-8-5-9-17-23)27-21-11-7-6-10-20(21)24-25-27/h6-7,10-15,22,28H,3-5,8-9,16-17H2,1-2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=111.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -4.669  SlogP: 4.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145757  Sterimol/B1: 2.63665  Sterimol/B2: 5.00298  Sterimol/B3: 5.43516
  Sterimol/B4: 8.02129  Sterimol/L: 14.0646 
 
 Surface and Volume Properties
  Accessible surface: 646.978  Positive charged surface: 430.772  Negative charged surface: 216.205  Volume: 392.25
  Hydrophobic surface: 530.292  Hydrophilic surface: 116.686
 
 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.