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IBS-ZINC02392350

 MMsINC code: MMs01849245
Type: Neutral
Formula: C25H30N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)CN1CCN(CC1)CCO)C
InChI:   InChI=1/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -3.88157  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923029  Sterimol/B1: 2.27099  Sterimol/B2: 2.47607  Sterimol/B3: 6.26847
  Sterimol/B4: 10.9363  Sterimol/L: 17.5437 
 
 Surface and Volume Properties
  Accessible surface: 717.964  Positive charged surface: 540.031  Negative charged surface: 167.874  Volume: 439
  Hydrophobic surface: 583.223  Hydrophilic surface: 134.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01849246
IBS-ZINC02392350