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OAKWOOD-ZINC04243964

 MMsINC code: MMs02549203
Type: Ionized
Formula: C10H20N3O+
SMILES:   O(CC[NH2+]Cc1nccn1CCC)C
InChI:   InChI=1/C10H19N3O/c1-3-6-13-7-4-12-10(13)9-11-5-8-14-2/h4,7,11H,3,5-6,8-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.59105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -0.10266  SlogP: 0.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10479  Sterimol/B1: 2.14463  Sterimol/B2: 3.56078  Sterimol/B3: 4.29585
  Sterimol/B4: 7.5538  Sterimol/L: 13.7803 
 
 Surface and Volume Properties
  Accessible surface: 465.94  Positive charged surface: 406.042  Negative charged surface: 59.8977  Volume: 217.875
  Hydrophobic surface: 385.391  Hydrophilic surface: 80.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02549202
OAKWOOD-ZINC04243964