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ANALYTICONDISCOVERY-ZINC04277886

 MMsINC code: MMs00035426
Type: Ionized
Formula: C16H29N4O3+
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CC[NH2+]C1)C(=O)C
InChI:   InChI=1/C16H28N4O3/c1-11(21)20-8-7-18-10-14(20)16(23)19-13(15(17)22)9-12-5-3-2-4-6-12/h12-14,18H,2-10H2,1H3,(H2,17,22)(H,19,23)/p+1/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=54.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -3.01004  SlogP: -1.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117069  Sterimol/B1: 2.50972  Sterimol/B2: 3.33973  Sterimol/B3: 5.67359
  Sterimol/B4: 6.91184  Sterimol/L: 14.0383 
 
 Surface and Volume Properties
  Accessible surface: 569.132  Positive charged surface: 453.419  Negative charged surface: 115.714  Volume: 325.625
  Hydrophobic surface: 404.317  Hydrophilic surface: 164.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00035425
ANALYTICONDISCOVERY-ZINC04277886