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PUBCHEM-ZINC01872358

 MMsINC code: MMs02828710
Type: Neutral
Formula: C19H25N3
SMILES:   n1(c2c(cc(NCCCN(C)C)cc2)c2c1cccc2)CC
InChI:   InChI=1/C19H25N3/c1-4-22-18-9-6-5-8-16(18)17-14-15(10-11-19(17)22)20-12-7-13-21(2)3/h5-6,8-11,14,20H,4,7,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.6388  SlogP: 4.4444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235844  Sterimol/B1: 2.31613  Sterimol/B2: 2.45527  Sterimol/B3: 4.04785
  Sterimol/B4: 8.2522  Sterimol/L: 18.6468 
 
 Surface and Volume Properties
  Accessible surface: 589.393  Positive charged surface: 432.735  Negative charged surface: 146.48  Volume: 322.5
  Hydrophobic surface: 544.059  Hydrophilic surface: 45.334
 
 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


MMs02828711
PUBCHEM-ZINC01872358