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CHEMDIV-ZINC00270380

MMsINC code: MMs00848992

Type: Ionized
Formula: C19H29N2O2+
SMILES:   O1CC[NH+](CC1)C(C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O2/c1-15-7-9-16(10-8-15)18(21-11-13-23-14-12-21)19(22)20-17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,20,22)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -3.64105  SlogP: 1.49562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872824  Sterimol/B1: 2.15494  Sterimol/B2: 3.43314  Sterimol/B3: 4.10099
  Sterimol/B4: 11.1768  Sterimol/L: 14.6469 
 
 Surface and Volume Properties
  Accessible surface: 604.954  Positive charged surface: 473.779  Negative charged surface: 131.175  Volume: 337.875
  Hydrophobic surface: 554.108  Hydrophilic surface: 50.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00848991
CHEMDIV-ZINC00270380