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ANALYTICONDISCOVERY-ZINC05433988

 MMsINC code: MMs00037884
Type: Neutral
Formula: C20H38N4O2
SMILES:   O=C(NCCN(C)C)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H38N4O2/c1-4-16-15-24(20(26)22-18-8-6-5-7-9-18)12-10-17(16)14-19(25)21-11-13-23(2)3/h16-18H,4-15H2,1-3H3,(H,21,25)(H,22,26)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.55 g/mol  logS: -2.26756  SlogP: 2.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604764  Sterimol/B1: 2.40592  Sterimol/B2: 2.88576  Sterimol/B3: 5.31899
  Sterimol/B4: 8.18287  Sterimol/L: 20.4426 
 
 Surface and Volume Properties
  Accessible surface: 693.084  Positive charged surface: 590.664  Negative charged surface: 102.42  Volume: 387.125
  Hydrophobic surface: 603.459  Hydrophilic surface: 89.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00037885
ANALYTICONDISCOVERY-ZINC05433988