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PUBCHEM-ZINC06486997

 MMsINC code: MMs03761821
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC=C(C)C)C(C)C
InChI:   InChI=1/C18H25N3O/c1-12(2)8-9-20-10-14-6-5-7-15-17(14)21(18(22)19-15)11-16(20)13(3)4/h5-8,13,16H,9-11H2,1-4H3,(H,19,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.40863  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115024  Sterimol/B1: 2.0203  Sterimol/B2: 3.23456  Sterimol/B3: 4.91093
  Sterimol/B4: 9.26062  Sterimol/L: 13.4435 
 
 Surface and Volume Properties
  Accessible surface: 537.153  Positive charged surface: 359.042  Negative charged surface: 178.11  Volume: 306.875
  Hydrophobic surface: 410.582  Hydrophilic surface: 126.571
 
 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


MMs03761822
PUBCHEM-ZINC06486997