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PUBCHEM-ZINC04030282

 MMsINC code: MMs03087736
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.128 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: 0.077492  Sterimol/B1: 3.15598  Sterimol/B2: 3.31768  Sterimol/B3: 4.93996
  Sterimol/B4: 5.26606  Sterimol/L: 19.0244 
 
 Surface and Volume Properties
  Accessible surface: 639.561  Positive charged surface: 494.488  Negative charged surface: 145.073  Volume: 379
  Hydrophobic surface: 595.452  Hydrophilic surface: 44.109
 
 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.