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ANALYTICONDISCOVERY-ZINC05439801

 MMsINC code: MMs00038351
Type: Ionized
Formula: C20H31N3O+2
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CC[NH+](CC2)C)=C(C=C1)\C=C\C
InChI:   InChI=1/C20H29N3O/c1-3-4-16-5-6-19(24)23-13-15-11-17(20(16)23)14-22(12-15)18-7-9-21(2)10-8-18/h3-6,15,17-18H,7-14H2,1-2H3/p+2/b4-3+/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=63.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -2.66446  SlogP: -0.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215593  Sterimol/B1: 2.24528  Sterimol/B2: 3.27788  Sterimol/B3: 6.42916
  Sterimol/B4: 8.97358  Sterimol/L: 14.3372 
 
 Surface and Volume Properties
  Accessible surface: 593.851  Positive charged surface: 475.04  Negative charged surface: 116.894  Volume: 350.75
  Hydrophobic surface: 491.16  Hydrophilic surface: 102.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00038350
ANALYTICONDISCOVERY-ZINC05439801