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PUBCHEM-ZINC06167862

 MMsINC code: MMs03576504
Type: Neutral
Formula: C25H33N4O2+
SMILES:   O(CC(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H32N4O2/c1-18-4-7-21(8-5-18)31-17-25(30)26-20-6-9-23-22(16-20)27-24(28(23)3)12-15-29-13-10-19(2)11-14-29/h4-9,16,19H,10-15,17H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.22904  SlogP: 3.95189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187228  Sterimol/B1: 3.00584  Sterimol/B2: 3.42356  Sterimol/B3: 3.74181
  Sterimol/B4: 8.37531  Sterimol/L: 24.5346 
 
 Surface and Volume Properties
  Accessible surface: 785.991  Positive charged surface: 575.13  Negative charged surface: 210.86  Volume: 430.5
  Hydrophobic surface: 645.546  Hydrophilic surface: 140.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs03576505
PUBCHEM-ZINC06167862