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APOLLO-ZINC02572585

 MMsINC code: MMs00054778
Type: Neutral
Formula: C11H23N3O
SMILES:   O1CCN(CC1)CCCN1CCNCC1
InChI:   InChI=1/C11H23N3O/c1(4-13-6-2-12-3-7-13)5-14-8-10-15-11-9-14/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.325 g/mol  logS: 0.20465  SlogP: -0.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857668  Sterimol/B1: 2.46092  Sterimol/B2: 3.11297  Sterimol/B3: 3.77519
  Sterimol/B4: 4.10146  Sterimol/L: 14.3727 
 
 Surface and Volume Properties
  Accessible surface: 452.752  Positive charged surface: 423.993  Negative charged surface: 28.7592  Volume: 229
  Hydrophobic surface: 406.464  Hydrophilic surface: 46.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00054779
APOLLO-ZINC02572585