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ENAMINE-ZINC06086253

 MMsINC code: MMs01655113
Type: Neutral
Formula: C21H21N5O
SMILES:   o1cccc1C(N(C)C)CNc1nc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C21H21N5O/c1-26(2)18(19-10-6-12-27-19)14-23-21-16-8-3-4-9-17(16)24-20(25-21)15-7-5-11-22-13-15/h3-13,18H,14H2,1-2H3,(H,23,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -5.08702  SlogP: 4.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615713  Sterimol/B1: 3.76035  Sterimol/B2: 4.30581  Sterimol/B3: 5.14591
  Sterimol/B4: 8.63163  Sterimol/L: 14.852 
 
 Surface and Volume Properties
  Accessible surface: 639.337  Positive charged surface: 432.246  Negative charged surface: 195.836  Volume: 355.25
  Hydrophobic surface: 583.291  Hydrophilic surface: 56.046
 
 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


MMs01655114
ENAMINE-ZINC06086253