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ENAMINE-ZINC06651223

 MMsINC code: MMs01692052
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(NCC)C(NC1CCN(CC1)C(C)C)C
InChI:   InChI=1/C13H27N3O/c1-5-14-13(17)11(4)15-12-6-8-16(9-7-12)10(2)3/h10-12,15H,5-9H2,1-4H3,(H,14,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.28916  SlogP: 0.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890965  Sterimol/B1: 2.30742  Sterimol/B2: 2.51079  Sterimol/B3: 4.67553
  Sterimol/B4: 6.44474  Sterimol/L: 15.7388 
 
 Surface and Volume Properties
  Accessible surface: 515.182  Positive charged surface: 398.751  Negative charged surface: 116.431  Volume: 268.875
  Hydrophobic surface: 387.071  Hydrophilic surface: 128.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01692053
ENAMINE-ZINC06651223