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ASINEX-ZINC04969323

 MMsINC code: MMs00418334
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCC(CC1)C)C(NCCN(C)C)C
InChI:   InChI=1/C13H27N3O/c1-11-5-8-16(9-6-11)13(17)12(2)14-7-10-15(3)4/h11-12,14H,5-10H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.91853  SlogP: 0.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881792  Sterimol/B1: 2.4261  Sterimol/B2: 3.01251  Sterimol/B3: 4.77126
  Sterimol/B4: 6.0301  Sterimol/L: 16.015 
 
 Surface and Volume Properties
  Accessible surface: 518.216  Positive charged surface: 434.665  Negative charged surface: 83.5516  Volume: 267.875
  Hydrophobic surface: 430.363  Hydrophilic surface: 87.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00418335
ASINEX-ZINC04969323