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COMGENEX-ZINC04872520

 MMsINC code: MMs01164126
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(NC)C
InChI:   InChI=1/C19H21N3O/c1-12-9-10-17(13(2)11-12)22-18(14(3)20-4)21-16-8-6-5-7-15(16)19(22)23/h5-11,14,20H,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.63786  SlogP: 3.60174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164902  Sterimol/B1: 3.2425  Sterimol/B2: 3.43106  Sterimol/B3: 4.93569
  Sterimol/B4: 7.89237  Sterimol/L: 15.1282 
 
 Surface and Volume Properties
  Accessible surface: 550.441  Positive charged surface: 357.376  Negative charged surface: 193.065  Volume: 315.125
  Hydrophobic surface: 484.586  Hydrophilic surface: 65.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01164127
COMGENEX-ZINC04872520