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PUBCHEM-ZINC03791534

 MMsINC code: MMs03076275
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC=C(C)C)C
InChI:   InChI=1/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -3.00509  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769879  Sterimol/B1: 2.3503  Sterimol/B2: 3.22823  Sterimol/B3: 3.49736
  Sterimol/B4: 8.87826  Sterimol/L: 13.4163 
 
 Surface and Volume Properties
  Accessible surface: 496.112  Positive charged surface: 334.292  Negative charged surface: 161.819  Volume: 275
  Hydrophobic surface: 386.443  Hydrophilic surface: 109.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03076276
PUBCHEM-ZINC03791534