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CHEMBLOCK-ZINC04624613

 MMsINC code: MMs00564524
Type: Neutral
Formula: C23H30N4O
SMILES:   O(CC)c1ccc(cc1)CNc1cc2nc(n(c2cc1)C)CN1CCCCC1
InChI:   InChI=1/C23H30N4O/c1-3-28-20-10-7-18(8-11-20)16-24-19-9-12-22-21(15-19)25-23(26(22)2)17-27-13-5-4-6-14-27/h7-12,15,24H,3-6,13-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -4.09796  SlogP: 5.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367935  Sterimol/B1: 2.76676  Sterimol/B2: 3.93079  Sterimol/B3: 4.21503
  Sterimol/B4: 6.74024  Sterimol/L: 22.2289 
 
 Surface and Volume Properties
  Accessible surface: 715.05  Positive charged surface: 525.256  Negative charged surface: 189.794  Volume: 391.375
  Hydrophobic surface: 631.264  Hydrophilic surface: 83.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00564525
CHEMBLOCK-ZINC04624613