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CHEMDIV-ZINC03895882

 MMsINC code: MMs00917646
Type: Ionized
Formula: C20H38N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C20H37N3O3/c1-15(2)14-18(22-19(24)17-6-4-16(3)5-7-17)20(25)21-8-9-23-10-12-26-13-11-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.02982  SlogP: 0.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754288  Sterimol/B1: 2.56606  Sterimol/B2: 3.46973  Sterimol/B3: 4.63104
  Sterimol/B4: 8.7043  Sterimol/L: 19.484 
 
 Surface and Volume Properties
  Accessible surface: 707.001  Positive charged surface: 578.846  Negative charged surface: 128.156  Volume: 394.875
  Hydrophobic surface: 551.392  Hydrophilic surface: 155.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00917645
CHEMDIV-ZINC03895882