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CHEMDIV-ZINC06737893

 MMsINC code: MMs01006161
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCCC)cc2N1CCN(CC1)C
InChI:   InChI=1/C23H26N4O2/c1-3-4-9-24-17-14-18(27-12-10-26(2)11-13-27)21-20-19(17)22(28)15-7-5-6-8-16(15)23(20)29-25-21/h5-8,14,24H,3-4,9-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.5152  SlogP: 4.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490979  Sterimol/B1: 2.08114  Sterimol/B2: 3.57464  Sterimol/B3: 3.6055
  Sterimol/B4: 12.0885  Sterimol/L: 17.4278 
 
 Surface and Volume Properties
  Accessible surface: 673.335  Positive charged surface: 495.739  Negative charged surface: 171.612  Volume: 383
  Hydrophobic surface: 564.895  Hydrophilic surface: 108.44
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01006162
CHEMDIV-ZINC06737893