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APOLLO-ZINC02572554

 MMsINC code: MMs00054748
Type: Neutral
Formula: C13H29N3
SMILES:   N1CCN(CC1)CCCN(CCC)CCC
InChI:   InChI=1/C13H29N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h14H,3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.396 g/mol  logS: -0.56183  SlogP: 1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919567  Sterimol/B1: 2.40403  Sterimol/B2: 3.70077  Sterimol/B3: 4.07641
  Sterimol/B4: 8.48832  Sterimol/L: 14.3491 
 
 Surface and Volume Properties
  Accessible surface: 526.288  Positive charged surface: 458.562  Negative charged surface: 67.7253  Volume: 267.125
  Hydrophobic surface: 447.08  Hydrophilic surface: 79.208
 
 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


MMs00054749
APOLLO-ZINC02572554


MMs00054750
APOLLO-ZINC02572554