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NANOSIN-ZINC03897290

 MMsINC code: MMs02203327
Type: Ionized
Formula: C10H25N3O2+2
SMILES:   O1CC[NH2+]CCNCC[NH2+]CCOCC1
InChI:   InChI=1/C10H23N3O2/c1-3-12-5-7-14-9-10-15-8-6-13-4-2-11-1/h11-13H,1-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.329 g/mol  logS: 0.7233  SlogP: -3.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111197  Sterimol/B1: 2.31287  Sterimol/B2: 2.60535  Sterimol/B3: 3.92664
  Sterimol/B4: 6.79836  Sterimol/L: 12.3399 
 
 Surface and Volume Properties
  Accessible surface: 441.644  Positive charged surface: 434.029  Negative charged surface: 7.61508  Volume: 237.125
  Hydrophobic surface: 316.753  Hydrophilic surface: 124.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02203326
NANOSIN-ZINC03897290