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CHEMDIV-ZINC03895648

 MMsINC code: MMs00917514
Type: Ionized
Formula: C21H40N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCCC[NH+]1CCCCC1)C1CCC(CC1)C
InChI:   InChI=1/C21H39N3O2/c1-16(2)19(23-20(25)18-10-8-17(3)9-11-18)21(26)22-12-7-15-24-13-5-4-6-14-24/h16-19H,4-15H2,1-3H3,(H,22,26)(H,23,25)/p+1/t17-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.57 g/mol  logS: -3.86559  SlogP: 1.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522914  Sterimol/B1: 2.35235  Sterimol/B2: 2.90043  Sterimol/B3: 4.75042
  Sterimol/B4: 9.92647  Sterimol/L: 19.5604 
 
 Surface and Volume Properties
  Accessible surface: 714.269  Positive charged surface: 580.83  Negative charged surface: 133.439  Volume: 404.625
  Hydrophobic surface: 588.177  Hydrophilic surface: 126.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00917513
CHEMDIV-ZINC03895648