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NCID-ZINC05386086

 MMsINC code: MMs02457571
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCN(C)C)ccc2NCCN(C)C
InChI:   InChI=1/C22H28N4O2/c1-25(2)13-11-23-17-9-10-18(24-12-14-26(3)4)20-19(17)21(27)15-7-5-6-8-16(15)22(20)28/h5-10,23-24H,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.2737  SlogP: 2.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235358  Sterimol/B1: 2.32735  Sterimol/B2: 3.63788  Sterimol/B3: 3.68897
  Sterimol/B4: 10.4501  Sterimol/L: 18.3292 
 
 Surface and Volume Properties
  Accessible surface: 691.917  Positive charged surface: 543.075  Negative charged surface: 148.842  Volume: 379.75
  Hydrophobic surface: 613.535  Hydrophilic surface: 78.382
 
 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


MMs02457572
NCID-ZINC05386086