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ANALYTICONDISCOVERY-ZINC05434165

 MMsINC code: MMs00038056
Type: Neutral
Formula: C20H38N4O2
SMILES:   O=C(NCCN1CCCCC1)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C20H38N4O2/c1-4-17-15-24(20(26)22-16(2)3)12-8-18(17)14-19(25)21-9-13-23-10-6-5-7-11-23/h16-18H,4-15H2,1-3H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.55 g/mol  logS: -2.20499  SlogP: 2.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391183  Sterimol/B1: 2.48056  Sterimol/B2: 2.55826  Sterimol/B3: 5.15791
  Sterimol/B4: 8.48611  Sterimol/L: 20.813 
 
 Surface and Volume Properties
  Accessible surface: 699.526  Positive charged surface: 567.614  Negative charged surface: 131.911  Volume: 390.375
  Hydrophobic surface: 573.95  Hydrophilic surface: 125.576
 
 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


MMs00038057
ANALYTICONDISCOVERY-ZINC05434165