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CHEMBRIDGE-ZINC02871336

 MMsINC code: MMs00730308
Type: Neutral
Formula: C21H26N4O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C21H26N4O2/c1-3-24(4-2)11-12-25-18-8-6-5-7-17(18)23-21(25)22-14-16-9-10-19-20(13-16)27-15-26-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.3721  SlogP: 4.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100108  Sterimol/B1: 2.23159  Sterimol/B2: 2.34777  Sterimol/B3: 5.18522
  Sterimol/B4: 11.0315  Sterimol/L: 16.6601 
 
 Surface and Volume Properties
  Accessible surface: 652.903  Positive charged surface: 459.19  Negative charged surface: 193.713  Volume: 366.5
  Hydrophobic surface: 522.176  Hydrophilic surface: 130.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00730309
CHEMBRIDGE-ZINC02871336