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AURORAFEINCHEMIE-ZINC00485497

 MMsINC code: MMs00446915
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCN(CC1)CC
InChI:   InChI=1/C19H26N4O/c1-2-21-9-11-22(12-10-21)14-19(24)23-8-7-18-16(13-23)15-5-3-4-6-17(15)20-18/h3-6,20H,2,7-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.32354  SlogP: 1.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391194  Sterimol/B1: 3.38738  Sterimol/B2: 3.44239  Sterimol/B3: 3.92709
  Sterimol/B4: 6.05654  Sterimol/L: 19.2744 
 
 Surface and Volume Properties
  Accessible surface: 598.377  Positive charged surface: 457.788  Negative charged surface: 135.192  Volume: 332
  Hydrophobic surface: 513.847  Hydrophilic surface: 84.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00446916
AURORAFEINCHEMIE-ZINC00485497