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IBS-ZINC05323581

 MMsINC code: MMs01939130
Type: Neutral
Formula: C22H27N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1
InChI:   InChI=1/C22H27N5O/c1-3-7-19-17(2)25-22-20(18-8-5-4-6-9-18)16-24-27(22)21(19)23-10-11-26-12-14-28-15-13-26/h3-6,8-9,16,23H,1,7,10-15H2,2H3

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Potential Energy
Epot(MMFF94)=148.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -4.66269  SlogP: 3.3226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572813  Sterimol/B1: 2.93817  Sterimol/B2: 4.06696  Sterimol/B3: 4.15502
  Sterimol/B4: 9.22864  Sterimol/L: 17.8959 
 
 Surface and Volume Properties
  Accessible surface: 683.174  Positive charged surface: 501.236  Negative charged surface: 181.938  Volume: 382.25
  Hydrophobic surface: 607.027  Hydrophilic surface: 76.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01939131
IBS-ZINC05323581