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PUBCHEM-ZINC06391742

 MMsINC code: MMs03703191
Type: Neutral
Formula: C19H25N3O
SMILES:   O(CCN(C)C)c1cc2c(cc1)C(NCC2)c1ncccc1C
InChI:   InChI=1/C19H25N3O/c1-14-5-4-9-20-18(14)19-17-7-6-16(23-12-11-22(2)3)13-15(17)8-10-21-19/h4-7,9,13,19,21H,8,10-12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.08067  SlogP: 2.66099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100149  Sterimol/B1: 2.04271  Sterimol/B2: 4.12727  Sterimol/B3: 6.67242
  Sterimol/B4: 6.69094  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 597.294  Positive charged surface: 481.158  Negative charged surface: 116.137  Volume: 324.25
  Hydrophobic surface: 560.863  Hydrophilic surface: 36.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03703192
PUBCHEM-ZINC06391742