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IBS-ZINC02208138

 MMsINC code: MMs01803192
Type: Neutral
Formula: C19H24N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CCCC(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C19H24N4O4/c24-17(20-12-13-7-9-14(10-8-13)19(26)27)6-3-11-23-18(25)15-4-1-2-5-16(15)21-22-23/h1-2,4-5,13-14H,3,6-12H2,(H,20,24)(H,26,27)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -2.79555  SlogP: 2.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403838  Sterimol/B1: 3.12395  Sterimol/B2: 3.14677  Sterimol/B3: 4.111
  Sterimol/B4: 5.56665  Sterimol/L: 20.6306 
 
 Surface and Volume Properties
  Accessible surface: 654.431  Positive charged surface: 421.984  Negative charged surface: 232.447  Volume: 346.75
  Hydrophobic surface: 500.951  Hydrophilic surface: 153.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01803193
IBS-ZINC02208138