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PUBCHEM-ZINC06622310

 MMsINC code: MMs03826137
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H25N3O/c1-18-13-14-28-23(17-26-24(28)15-18)22(21-11-7-4-8-12-21)16-25(29)27-19(2)20-9-5-3-6-10-20/h3-15,17,19,22H,16H2,1-2H3,(H,27,29)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.92613  SlogP: 5.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093442  Sterimol/B1: 2.53053  Sterimol/B2: 3.20994  Sterimol/B3: 4.94734
  Sterimol/B4: 9.14104  Sterimol/L: 19.0178 
 
 Surface and Volume Properties
  Accessible surface: 683.085  Positive charged surface: 410.669  Negative charged surface: 272.416  Volume: 393.125
  Hydrophobic surface: 619.904  Hydrophilic surface: 63.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.