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COMGENEX-ZINC06708974

 MMsINC code: MMs01190338
Type: Neutral
Formula: C20H22N4O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCc1cccnc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O3/c1-13-5-7-16(8-6-13)17-10-18(27-24-17)20(26)23-14(2)19(25)22-12-15-4-3-9-21-11-15/h3-9,11,14,18H,10,12H2,1-2H3,(H,22,25)(H,23,26)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.60413  SlogP: 1.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477819  Sterimol/B1: 2.26249  Sterimol/B2: 3.2839  Sterimol/B3: 3.55161
  Sterimol/B4: 8.60212  Sterimol/L: 19.4183 
 
 Surface and Volume Properties
  Accessible surface: 674.147  Positive charged surface: 425.198  Negative charged surface: 248.95  Volume: 354.125
  Hydrophobic surface: 513.451  Hydrophilic surface: 160.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.