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COMGENEX-ZINC06690498

 MMsINC code: MMs01185909
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(4)22-15-7-6-13(17(23)24)10-14(15)21-16(22)8-9-19-18(25)20-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,24)(H2,19,20,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.05924  SlogP: 3.05107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493796  Sterimol/B1: 2.17004  Sterimol/B2: 3.41468  Sterimol/B3: 3.90479
  Sterimol/B4: 10.029  Sterimol/L: 19.094 
 
 Surface and Volume Properties
  Accessible surface: 642.329  Positive charged surface: 430.831  Negative charged surface: 211.498  Volume: 343.5
  Hydrophobic surface: 377.848  Hydrophilic surface: 264.481
 
 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


MMs01185910
COMGENEX-ZINC06690498