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KEYORGANICS-ZINC04023904

 MMsINC code: MMs02116511
Type: Neutral
Formula: C21H22N6O2
SMILES:   OC(=O)c1cnc2n(nc(c2c1NCCCn1ccnc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N6O2/c1-14-4-6-16(7-5-14)27-20-18(15(2)25-27)19(17(12-24-20)21(28)29)23-8-3-10-26-11-9-22-13-26/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,23,24)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -4.4119  SlogP: 3.70064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351868  Sterimol/B1: 2.57032  Sterimol/B2: 3.85287  Sterimol/B3: 3.94706
  Sterimol/B4: 7.59628  Sterimol/L: 20.7979 
 
 Surface and Volume Properties
  Accessible surface: 668.243  Positive charged surface: 456.377  Negative charged surface: 207.757  Volume: 372.375
  Hydrophobic surface: 516.278  Hydrophilic surface: 151.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02116512
KEYORGANICS-ZINC04023904