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APOLLO-ZINC02572585

 MMsINC code: MMs00054779
Type: Ionized
Formula: C11H25N3O+2
SMILES:   O1CC[NH+](CC1)CCC[NH+]1CCNCC1
InChI:   InChI=1/C11H23N3O/c1(4-13-6-2-12-3-7-13)5-14-8-10-15-11-9-14/h12H,1-11H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.341 g/mol  logS: 0.25343  SlogP: -3.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795596  Sterimol/B1: 2.64034  Sterimol/B2: 3.04108  Sterimol/B3: 3.99475
  Sterimol/B4: 4.12032  Sterimol/L: 14.6956 
 
 Surface and Volume Properties
  Accessible surface: 468.96  Positive charged surface: 444.506  Negative charged surface: 24.4534  Volume: 238.75
  Hydrophobic surface: 375.673  Hydrophilic surface: 93.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00054778
APOLLO-ZINC02572585