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COMGENEX-ZINC06710907

 MMsINC code: MMs01191140
Type: Neutral
Formula: C18H24N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)NC(C)C)C
InChI:   InChI=1/C18H24N4O3/c1-10(2)19-18(25)20-11(3)16-21-14-8-13(17(23)24)6-7-15(14)22(16)9-12-4-5-12/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,24)(H2,19,20,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -3.0975  SlogP: 3.275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113749  Sterimol/B1: 4.38283  Sterimol/B2: 4.78761  Sterimol/B3: 5.0289
  Sterimol/B4: 7.1501  Sterimol/L: 17.4349 
 
 Surface and Volume Properties
  Accessible surface: 634.211  Positive charged surface: 414.229  Negative charged surface: 219.982  Volume: 339.25
  Hydrophobic surface: 367.752  Hydrophilic surface: 266.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01191141
COMGENEX-ZINC06710907