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COMGENEX-ZINC00321470

 MMsINC code: MMs01122260
Type: Neutral
Formula: C12H21N3O
SMILES:   O=C(N(Cc1n(ccc1)C)C(C)C)NCC
InChI:   InChI=1/C12H21N3O/c1-5-13-12(16)15(10(2)3)9-11-7-6-8-14(11)4/h6-8,10H,5,9H2,1-4H3,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.32 g/mol  logS: -0.73802  SlogP: 2.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196113  Sterimol/B1: 2.56166  Sterimol/B2: 4.26087  Sterimol/B3: 4.51128
  Sterimol/B4: 6.27195  Sterimol/L: 12.6008 
 
 Surface and Volume Properties
  Accessible surface: 455.039  Positive charged surface: 330.524  Negative charged surface: 124.516  Volume: 241.875
  Hydrophobic surface: 344.528  Hydrophilic surface: 110.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.