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PUBCHEM-ZINC06031644

 MMsINC code: MMs03504244
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8734 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: 0.0821038  Sterimol/B1: 2.34867  Sterimol/B2: 3.30829  Sterimol/B3: 3.34122
  Sterimol/B4: 8.87946  Sterimol/L: 13.8057 
 
 Surface and Volume Properties
  Accessible surface: 501.623  Positive charged surface: 339.838  Negative charged surface: 161.784  Volume: 274.375
  Hydrophobic surface: 389.116  Hydrophilic surface: 112.507
 
 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


MMs03504245
PUBCHEM-ZINC06031644