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CHEMDIV-ZINC04910852

 MMsINC code: MMs00964527
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.467 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: 0.080701  Sterimol/B1: 2.15026  Sterimol/B2: 3.57376  Sterimol/B3: 5.295
  Sterimol/B4: 11.1374  Sterimol/L: 16.4575 
 
 Surface and Volume Properties
  Accessible surface: 672.64  Positive charged surface: 428.049  Negative charged surface: 239.723  Volume: 398.5
  Hydrophobic surface: 590.868  Hydrophilic surface: 81.772
 
 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.