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IFLAB-ZINC04315041

 MMsINC code: MMs02039145
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H32N4O/c31-25(30-16-10-21(11-17-30)18-20-6-2-1-3-7-20)19-29-14-12-22(13-15-29)26-27-23-8-4-5-9-24(23)28-26/h1-9,21-22H,10-19H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -4.83437  SlogP: 4.22357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286359  Sterimol/B1: 2.76302  Sterimol/B2: 3.53758  Sterimol/B3: 3.71523
  Sterimol/B4: 6.61193  Sterimol/L: 23.7707 
 
 Surface and Volume Properties
  Accessible surface: 736.716  Positive charged surface: 514.221  Negative charged surface: 222.495  Volume: 423.625
  Hydrophobic surface: 673.451  Hydrophilic surface: 63.265
 
 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


MMs02039146
IFLAB-ZINC04315041