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NANOSIN-ZINC03897290

 MMsINC code: MMs02203326
Type: Neutral
Formula: C10H23N3O2
SMILES:   O1CCNCCNCCNCCOCC1
InChI:   InChI=1/C10H23N3O2/c1-3-12-5-7-14-9-10-15-8-6-13-4-2-11-1/h11-13H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.313 g/mol  logS: 0.67452  SlogP: -1.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124125  Sterimol/B1: 2.34808  Sterimol/B2: 2.42748  Sterimol/B3: 3.6868
  Sterimol/B4: 7.96036  Sterimol/L: 11.4314 
 
 Surface and Volume Properties
  Accessible surface: 427.114  Positive charged surface: 385.409  Negative charged surface: 41.7049  Volume: 230.5
  Hydrophobic surface: 337.666  Hydrophilic surface: 89.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02203327
NANOSIN-ZINC03897290