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PUBCHEM-ZINC04030283

 MMsINC code: MMs03087737
Type: Neutral
Formula: C23H33N3O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N1CC(N(CC1)c1ccc(cc1)C)C
InChI:   InChI=1/C23H33N3O/c1-16-3-5-21(6-4-16)26-8-7-25(15-17(26)2)22(27)24-23-12-18-9-19(13-23)11-20(10-18)14-23/h3-6,17-20H,7-15H2,1-2H3,(H,24,27)/t17-,18-,19+,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -4.99654  SlogP: 4.18392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828665  Sterimol/B1: 2.6357  Sterimol/B2: 4.13383  Sterimol/B3: 4.42707
  Sterimol/B4: 5.64343  Sterimol/L: 18.867 
 
 Surface and Volume Properties
  Accessible surface: 639.453  Positive charged surface: 492.645  Negative charged surface: 146.809  Volume: 378.5
  Hydrophobic surface: 593.504  Hydrophilic surface: 45.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.