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ASINEX-ZINC04109122

 MMsINC code: MMs00304079
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)CCC(=O)NCCN(CC)CC)CC
InChI:   InChI=1/C19H28N4O2/c1-4-22(5-2)14-13-20-18(24)12-11-17-15-9-7-8-10-16(15)19(25)23(6-3)21-17/h7-10H,4-6,11-14H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -2.90139  SlogP: 2.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352497  Sterimol/B1: 2.24319  Sterimol/B2: 2.5755  Sterimol/B3: 5.09282
  Sterimol/B4: 9.43661  Sterimol/L: 18.5194 
 
 Surface and Volume Properties
  Accessible surface: 662.677  Positive charged surface: 480.13  Negative charged surface: 182.547  Volume: 355.5
  Hydrophobic surface: 506.001  Hydrophilic surface: 156.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00304080
ASINEX-ZINC04109122