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APOLLO-ZINC02379469

 MMsINC code: MMs00051509
Type: Neutral
Formula: C12H25N3
SMILES:   N1CCCN(CC1)CCCN1CCCC1
InChI:   InChI=1/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -0.25802  SlogP: 0.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795207  Sterimol/B1: 2.572  Sterimol/B2: 2.82531  Sterimol/B3: 4.29281
  Sterimol/B4: 4.7694  Sterimol/L: 14.8672 
 
 Surface and Volume Properties
  Accessible surface: 468.369  Positive charged surface: 428.649  Negative charged surface: 39.7203  Volume: 238.375
  Hydrophobic surface: 436.154  Hydrophilic surface: 32.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00051510
APOLLO-ZINC02379469