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PUBCHEM-ZINC05686106

 MMsINC code: MMs03347688
Type: Ionized
Formula: C21H38N3O+
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CC[NH2+]CC1)C(C)(C)C
InChI:   InChI=1/C21H37N3O/c1-20(2,3)19(25)24(13-12-23-10-8-22-9-11-23)15-16-6-7-17-14-18(16)21(17,4)5/h6,17-18,22H,7-15H2,1-5H3/p+1/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=99.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.555 g/mol  logS: -3.27467  SlogP: 1.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136861  Sterimol/B1: 2.17857  Sterimol/B2: 3.27025  Sterimol/B3: 4.47283
  Sterimol/B4: 10.3389  Sterimol/L: 14.5141 
 
 Surface and Volume Properties
  Accessible surface: 638.085  Positive charged surface: 483.777  Negative charged surface: 94.7465  Volume: 390
  Hydrophobic surface: 488.051  Hydrophilic surface: 150.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03347687
PUBCHEM-ZINC05686106