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ANALYTICONDISCOVERY-ZINC05439940

 MMsINC code: MMs00038365
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CCN(CC2)C(=O)C)=C(C=C1)\C=C\C
InChI:   InChI=1/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/p+1/b4-3+/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=50.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.8649  SlogP: 0.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208367  Sterimol/B1: 2.25656  Sterimol/B2: 3.53705  Sterimol/B3: 6.0483
  Sterimol/B4: 9.38121  Sterimol/L: 14.4405 
 
 Surface and Volume Properties
  Accessible surface: 612.834  Positive charged surface: 442.631  Negative charged surface: 168.614  Volume: 367.375
  Hydrophobic surface: 514.57  Hydrophilic surface: 98.264
 
 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:


MMs00038364
ANALYTICONDISCOVERY-ZINC05439940