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ENAMINE-ZINC07063211

 MMsINC code: MMs01722156
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)CN1CCCCC1C
InChI:   InChI=1/C21H30N4O/c1-16-10-8-9-13-24(16)15-20(26)22-19-14-18(21(2,3)4)23-25(19)17-11-6-5-7-12-17/h5-7,11-12,14,16H,8-10,13,15H2,1-4H3,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.95009  SlogP: 3.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076896  Sterimol/B1: 2.25498  Sterimol/B2: 5.20511  Sterimol/B3: 6.03024
  Sterimol/B4: 7.41818  Sterimol/L: 15.2238 
 
 Surface and Volume Properties
  Accessible surface: 662.148  Positive charged surface: 447.483  Negative charged surface: 214.664  Volume: 370
  Hydrophobic surface: 561.012  Hydrophilic surface: 101.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01722157
ENAMINE-ZINC07063211