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SPECS-ZINC04666094

 MMsINC code: MMs03942534
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCCC1)N1N=C(CC1c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O/c1-17-8-12-19(13-9-17)22-16-23(20-14-10-18(2)11-15-20)27(26-22)24(28)25-21-6-4-3-5-7-21/h8-15,21,23H,3-7,16H2,1-2H3,(H,25,28)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -6.02192  SlogP: 5.59234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938375  Sterimol/B1: 2.41005  Sterimol/B2: 2.51206  Sterimol/B3: 5.53905
  Sterimol/B4: 12.0587  Sterimol/L: 17.3187 
 
 Surface and Volume Properties
  Accessible surface: 696.269  Positive charged surface: 468.272  Negative charged surface: 227.998  Volume: 394
  Hydrophobic surface: 652.783  Hydrophilic surface: 43.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.