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IBS-ZINC01322111

 MMsINC code: MMs01767242
Type: Neutral
Formula: C24H26N4O
SMILES:   O(C)c1ccc(cc1Cn1nc(cc1C)C)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H26N4O/c1-15-12-16(2)28(27-15)14-18-13-17(8-9-22(18)29-3)23-24-20(10-11-25-23)19-6-4-5-7-21(19)26-24/h4-9,12-13,23,25-26H,10-11,14H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -4.29508  SlogP: 4.63511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123782  Sterimol/B1: 2.25769  Sterimol/B2: 3.13435  Sterimol/B3: 5.48447
  Sterimol/B4: 8.2221  Sterimol/L: 17.6363 
 
 Surface and Volume Properties
  Accessible surface: 668.88  Positive charged surface: 459.036  Negative charged surface: 204.185  Volume: 389.5
  Hydrophobic surface: 607.129  Hydrophilic surface: 61.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01767243
IBS-ZINC01322111