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CHEMDIV-ZINC06858151

 MMsINC code: MMs01047683
Type: Ionized
Formula: C27H38N3O+
SMILES:   O=C(NCCC[NH+](CCCC)C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H37N3O/c1-4-5-18-29(3)19-8-17-28-27(31)16-15-24-21-30(26-10-7-6-9-25(24)26)20-23-13-11-22(2)12-14-23/h6-7,9-14,21H,4-5,8,15-20H2,1-3H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.621 g/mol  logS: -5.0196  SlogP: 4.01809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283083  Sterimol/B1: 3.29637  Sterimol/B2: 5.00975  Sterimol/B3: 5.02487
  Sterimol/B4: 5.45947  Sterimol/L: 27.1605 
 
 Surface and Volume Properties
  Accessible surface: 838.112  Positive charged surface: 613.551  Negative charged surface: 220.798  Volume: 464.75
  Hydrophobic surface: 712.425  Hydrophilic surface: 125.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01047682
CHEMDIV-ZINC06858151