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ENAMINE-ZINC03437901

 MMsINC code: MMs01441992
Type: Neutral
Formula: C18H24N6O4
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)C(NC(=O)N)C(CC)C)CC
InChI:   InChI=1/C18H24N6O4/c1-4-10(3)13(20-18(19)28)15(25)21-22-16(26)14-11-8-6-7-9-12(11)17(27)24(5-2)23-14/h6-10,13H,4-5H2,1-3H3,(H,21,25)(H,22,26)(H3,19,20,28)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.428 g/mol  logS: -4.23548  SlogP: 0.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778548  Sterimol/B1: 2.12296  Sterimol/B2: 4.43515  Sterimol/B3: 6.48297
  Sterimol/B4: 7.54151  Sterimol/L: 17.2145 
 
 Surface and Volume Properties
  Accessible surface: 663.503  Positive charged surface: 430.258  Negative charged surface: 233.246  Volume: 356
  Hydrophobic surface: 366.019  Hydrophilic surface: 297.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.