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IFLAB-ZINC04315168

 MMsINC code: MMs02039236
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1CCCC1CNC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H26N4O2/c24-18(20-12-15-4-3-11-25-15)13-23-9-7-14(8-10-23)19-21-16-5-1-2-6-17(16)22-19/h1-2,5-6,14-15H,3-4,7-13H2,(H,20,24)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.86385  SlogP: 2.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280287  Sterimol/B1: 2.57602  Sterimol/B2: 3.01813  Sterimol/B3: 3.91764
  Sterimol/B4: 6.32591  Sterimol/L: 21.4655 
 
 Surface and Volume Properties
  Accessible surface: 645.284  Positive charged surface: 481.311  Negative charged surface: 163.973  Volume: 337.75
  Hydrophobic surface: 554.082  Hydrophilic surface: 91.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02039237
IFLAB-ZINC04315168