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ASINEX-ZINC00778837

 MMsINC code: MMs00158335
Type: Ionized
Formula: C20H38N5O2+
SMILES:   O=C(NC1CCCCC1)N1CC[NH+](CC1)CCNC(=O)NC1CCCCC1
InChI:   InChI=1/C20H37N5O2/c26-19(22-17-7-3-1-4-8-17)21-11-12-24-13-15-25(16-14-24)20(27)23-18-9-5-2-6-10-18/h17-18H,1-16H2,(H,23,27)(H2,21,22,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.88454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.557 g/mol  logS: -2.47675  SlogP: 0.8611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024789  Sterimol/B1: 3.52603  Sterimol/B2: 3.74506  Sterimol/B3: 3.95478
  Sterimol/B4: 4.20692  Sterimol/L: 24.0932 
 
 Surface and Volume Properties
  Accessible surface: 727.687  Positive charged surface: 624.747  Negative charged surface: 102.94  Volume: 399.375
  Hydrophobic surface: 604.668  Hydrophilic surface: 123.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00158334
ASINEX-ZINC00778837