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IFLAB-ZINC04315291

 MMsINC code: MMs02039387
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(Nc1cc(ccc1)C)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-15-6-4-8-17(12-15)22-20(26)14-25-11-5-7-16(13-25)21-23-18-9-2-3-10-19(18)24-21/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,26)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.46661  SlogP: 3.68942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666282  Sterimol/B1: 2.35442  Sterimol/B2: 3.0988  Sterimol/B3: 5.62065
  Sterimol/B4: 6.0499  Sterimol/L: 20.2799 
 
 Surface and Volume Properties
  Accessible surface: 644.304  Positive charged surface: 429.785  Negative charged surface: 214.518  Volume: 352.125
  Hydrophobic surface: 568.612  Hydrophilic surface: 75.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02039388
IFLAB-ZINC04315291