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PUBCHEM-ZINC02911638

 MMsINC code: MMs02958142
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(N\C(=C/c1cccnc1)\C(=O)N1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2/c1-15-4-6-17(7-5-15)19(25)23-18(13-16-3-2-8-22-14-16)20(26)24-11-9-21-10-12-24/h2-8,13-14,21H,9-12H2,1H3,(H,23,25)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.06842  SlogP: 1.59272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854415  Sterimol/B1: 4.04584  Sterimol/B2: 4.14629  Sterimol/B3: 4.27275
  Sterimol/B4: 6.38067  Sterimol/L: 17.2051 
 
 Surface and Volume Properties
  Accessible surface: 602.377  Positive charged surface: 420.59  Negative charged surface: 181.787  Volume: 343.25
  Hydrophobic surface: 522.443  Hydrophilic surface: 79.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02958143
PUBCHEM-ZINC02911638