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COMGENEX-ZINC06690601

 MMsINC code: MMs01186046
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)NCCC)C(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-9-19-18(25)21-15(11(3)4)16-20-13-10-12(17(23)24)7-8-14(13)22(16)6-2/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,23,24)(H2,19,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.44693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.0741  SlogP: 3.5226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151648  Sterimol/B1: 4.00908  Sterimol/B2: 4.05899  Sterimol/B3: 6.13823
  Sterimol/B4: 6.50039  Sterimol/L: 18.3495 
 
 Surface and Volume Properties
  Accessible surface: 624.144  Positive charged surface: 419.957  Negative charged surface: 204.187  Volume: 343.5
  Hydrophobic surface: 384.682  Hydrophilic surface: 239.462
 
 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


MMs01186047
COMGENEX-ZINC06690601