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CHEMDIV-ZINC04910839

 MMsINC code: MMs00964521
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C25H29N3O/c1-16-10-8-14-22(18(16)3)28-25(29)20-15-24(26-21-12-6-4-9-17(21)2)27-23-13-7-5-11-19(20)23/h4-7,9,11-13,15-16,18,22H,8,10,14H2,1-3H3,(H,26,27)(H,28,29)/t16-,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.39973  SlogP: 5.84132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038311  Sterimol/B1: 2.148  Sterimol/B2: 2.77753  Sterimol/B3: 4.23894
  Sterimol/B4: 10.9631  Sterimol/L: 18.3094 
 
 Surface and Volume Properties
  Accessible surface: 676.111  Positive charged surface: 428.953  Negative charged surface: 242.291  Volume: 397.375
  Hydrophobic surface: 588.816  Hydrophilic surface: 87.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.