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CHEMDIV-ZINC06805365

 MMsINC code: MMs01032589
Type: Neutral
Formula: C20H26N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCN2CCCCC2C)-c2c1cccc2
InChI:   InChI=1/C20H26N4O2/c1-15-6-4-5-10-23(15)11-9-21-19(25)13-24-20-16(12-22-24)14-26-18-8-3-2-7-17(18)20/h2-3,7-8,12,15H,4-6,9-11,13-14H2,1H3,(H,21,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.43471  SlogP: 2.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569425  Sterimol/B1: 3.18175  Sterimol/B2: 3.63945  Sterimol/B3: 4.64835
  Sterimol/B4: 7.53018  Sterimol/L: 17.3923 
 
 Surface and Volume Properties
  Accessible surface: 635.36  Positive charged surface: 473.538  Negative charged surface: 161.822  Volume: 350.375
  Hydrophobic surface: 528.533  Hydrophilic surface: 106.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01032590
CHEMDIV-ZINC06805365