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APOLLO-ZINC00299460

 MMsINC code: MMs00048663
Type: Ionized
Formula: C10H23N3+2
SMILES:   [NH2+]1CCC([NH+]2CCN(CC2)C)CC1
InChI:   InChI=1/C10H21N3/c1-12-6-8-13(9-7-12)10-2-4-11-5-3-10/h10-11H,2-9H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.315 g/mol  logS: 0.1943  SlogP: -2.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691202  Sterimol/B1: 2.68576  Sterimol/B2: 2.99486  Sterimol/B3: 3.64678
  Sterimol/B4: 3.64833  Sterimol/L: 12.9296 
 
 Surface and Volume Properties
  Accessible surface: 414.221  Positive charged surface: 403.454  Negative charged surface: 10.7673  Volume: 212.875
  Hydrophobic surface: 336.976  Hydrophilic surface: 77.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00048661
APOLLO-ZINC00299460