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IBS-ZINC02323757

 MMsINC code: MMs01832299
Type: Neutral
Formula: C23H27N5O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N5O2/c1-17-7-9-19(10-8-17)24-22(30)20-15-21(29)26-23(25-20)28-13-11-27(12-14-28)16-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,24,30)(H,25,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.29616  SlogP: 2.26222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042683  Sterimol/B1: 3.07921  Sterimol/B2: 3.1529  Sterimol/B3: 4.46967
  Sterimol/B4: 9.69024  Sterimol/L: 20.1034 
 
 Surface and Volume Properties
  Accessible surface: 720.735  Positive charged surface: 481.109  Negative charged surface: 239.626  Volume: 397
  Hydrophobic surface: 587.364  Hydrophilic surface: 133.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01832300
IBS-ZINC02323757