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PUBCHEM-ZINC06168072

 MMsINC code: MMs03576614
Type: Neutral
Formula: C28H29N3O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H29N3O/c1-2-32-25-19-10-9-18-24(25)31-28-23(17-11-12-20-29-28)27(30-31)26(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-10,13-16,18-19,26,29H,2,11-12,17,20H2,1H3

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Potential Energy
Epot(MMFF94)=214.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -6.20982  SlogP: 6.19937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356377  Sterimol/B1: 2.91358  Sterimol/B2: 5.83716  Sterimol/B3: 5.8672
  Sterimol/B4: 9.67689  Sterimol/L: 12.4921 
 
 Surface and Volume Properties
  Accessible surface: 679.27  Positive charged surface: 421.923  Negative charged surface: 257.348  Volume: 429.625
  Hydrophobic surface: 637.989  Hydrophilic surface: 41.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.