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CHEMDIV-ZINC00212662

MMsINC code: MMs00840952

Type: Ionized
Formula: C19H32N2O2+2
SMILES:   O1C(C[NH+](CC1C)C1CC[NH+](CC1)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C19H30N2O2/c1-15-12-21(13-16(2)23-15)18-8-10-20(11-9-18)14-17-4-6-19(22-3)7-5-17/h4-7,15-16,18H,8-14H2,1-3H3/p+2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -2.6541  SlogP: 0.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114514  Sterimol/B1: 2.24932  Sterimol/B2: 3.38166  Sterimol/B3: 5.863
  Sterimol/B4: 6.72202  Sterimol/L: 17.8451 
 
 Surface and Volume Properties
  Accessible surface: 614.701  Positive charged surface: 495.867  Negative charged surface: 118.834  Volume: 348.875
  Hydrophobic surface: 527.28  Hydrophilic surface: 87.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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MMs00840951
CHEMDIV-ZINC00212662