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PEAKDALE-ZINC04228439

 MMsINC code: MMs02615676
Type: Neutral
Formula: C23H27N5O
SMILES:   O1CCN(CC1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C
InChI:   InChI=1/C23H27N5O/c1-18-26-22(21-14-20(16-24-17-21)19-6-3-2-4-7-19)15-23(27-18)25-8-5-9-28-10-12-29-13-11-28/h2-4,6-7,14-17H,5,8-13H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -4.34231  SlogP: 3.64822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125994  Sterimol/B1: 2.16738  Sterimol/B2: 2.75838  Sterimol/B3: 3.47974
  Sterimol/B4: 9.4495  Sterimol/L: 22.1294 
 
 Surface and Volume Properties
  Accessible surface: 718.821  Positive charged surface: 518.314  Negative charged surface: 184.294  Volume: 395.125
  Hydrophobic surface: 620.236  Hydrophilic surface: 98.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02615677
PEAKDALE-ZINC04228439