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MICROSOURCE-ZINC03984025

 MMsINC code: MMs02189694
Type: Ionized
Formula: C15H27N2O2+
SMILES:   O=C([O-])C1CC(C[NH+]2C1CCCC2)C1[NH2+]CCCC1
InChI:   InChI=1/C15H26N2O2/c18-15(19)12-9-11(13-5-1-3-7-16-13)10-17-8-4-2-6-14(12)17/h11-14,16H,1-10H2,(H,18,19)/p+1/t11-,12+,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.393 g/mol  logS: -1.1546  SlogP: -2.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14579  Sterimol/B1: 2.61272  Sterimol/B2: 3.14765  Sterimol/B3: 4.35062
  Sterimol/B4: 5.67313  Sterimol/L: 13.5357 
 
 Surface and Volume Properties
  Accessible surface: 469.536  Positive charged surface: 394.893  Negative charged surface: 74.6433  Volume: 273
  Hydrophobic surface: 398.507  Hydrophilic surface: 71.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs02189693
MICROSOURCE-ZINC03984025