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OTAVA-ZINC01890452

 MMsINC code: MMs02564914
Type: Neutral
Formula: C23H24ClN5O2
SMILES:   Clc1ccc(cc1)C1n2nc(nc2NC(=C)C1C(=O)Nc1ccccc1C)CCCO
InChI:   InChI=1/C23H24ClN5O2/c1-14-6-3-4-7-18(14)26-22(31)20-15(2)25-23-27-19(8-5-13-30)28-29(23)21(20)16-9-11-17(24)12-10-16/h3-4,6-7,9-12,20-21,30H,2,5,8,13H2,1H3,(H,26,31)(H,25,27,28)/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=107.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.931 g/mol  logS: -5.26786  SlogP: 4.04379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145681  Sterimol/B1: 2.92928  Sterimol/B2: 5.41822  Sterimol/B3: 6.45367
  Sterimol/B4: 8.35058  Sterimol/L: 17.6269 
 
 Surface and Volume Properties
  Accessible surface: 725.894  Positive charged surface: 432.098  Negative charged surface: 293.796  Volume: 405.75
  Hydrophobic surface: 574.726  Hydrophilic surface: 151.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.