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CHEMDIV-ZINC03039300

 MMsINC code: MMs00906649
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NCC(CN(CC)CC)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C23H28N4O/c1-4-27(5-2)16-17(3)15-25-23(28)19-14-22(21-12-8-9-13-24-21)26-20-11-7-6-10-18(19)20/h6-14,17H,4-5,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -4.18124  SlogP: 4.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039941  Sterimol/B1: 2.1789  Sterimol/B2: 5.18067  Sterimol/B3: 5.85957
  Sterimol/B4: 8.29797  Sterimol/L: 17.2851 
 
 Surface and Volume Properties
  Accessible surface: 696.758  Positive charged surface: 463.249  Negative charged surface: 227.772  Volume: 392.125
  Hydrophobic surface: 572.785  Hydrophilic surface: 123.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00906650
CHEMDIV-ZINC03039300