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COMGENEX-ZINC06690176

 MMsINC code: MMs01185451
Type: Neutral
Formula: C20H28N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)C1N(CCC1)C(=O)NCCC
InChI:   InChI=1/C20H28N4O3/c1-4-9-21-20(27)23-10-5-6-17(23)18-22-15-11-14(19(25)26)7-8-16(15)24(18)12-13(2)3/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3,(H,21,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -3.19328  SlogP: 4.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164788  Sterimol/B1: 2.53305  Sterimol/B2: 5.92741  Sterimol/B3: 6.55786
  Sterimol/B4: 7.27283  Sterimol/L: 15.6631 
 
 Surface and Volume Properties
  Accessible surface: 662.907  Positive charged surface: 465.605  Negative charged surface: 197.302  Volume: 370
  Hydrophobic surface: 458.874  Hydrophilic surface: 204.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01185452
COMGENEX-ZINC06690176