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ENAMINE-ZINC06049178

 MMsINC code: MMs01650965
Type: Neutral
Formula: C27H31N3O
SMILES:   O=C(N1N=C\2C(CCC/C/2=C\c2ccccc2)C1c1ccccc1)CN1CCCCC1
InChI:   InChI=1/C27H31N3O/c31-25(20-29-17-8-3-9-18-29)30-27(22-13-6-2-7-14-22)24-16-10-15-23(26(24)28-30)19-21-11-4-1-5-12-21/h1-2,4-7,11-14,19,24,27H,3,8-10,15-18,20H2/b23-19+/t24-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=138.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.565 g/mol  logS: -5.55148  SlogP: 5.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732545  Sterimol/B1: 2.74274  Sterimol/B2: 3.6987  Sterimol/B3: 4.2915
  Sterimol/B4: 10.2331  Sterimol/L: 18.4284 
 
 Surface and Volume Properties
  Accessible surface: 724.9  Positive charged surface: 508.152  Negative charged surface: 216.747  Volume: 427.625
  Hydrophobic surface: 702.739  Hydrophilic surface: 22.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01650966
ENAMINE-ZINC06049178