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PUBCHEM-ZINC06176184

 MMsINC code: MMs03582287
Type: Neutral
Formula: C23H27N5O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(C2N=C(NCC(O)C)N(C12)Cc1ccccc1)C
InChI:   InChI=1/C23H27N5O3/c1-16(29)13-24-22-25-20-19(27(22)14-17-9-5-3-6-10-17)21(30)28(23(31)26(20)2)15-18-11-7-4-8-12-18/h3-12,16,19-20,29H,13-15H2,1-2H3,(H,24,25)/t16-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.62111  SlogP: 2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147019  Sterimol/B1: 2.24628  Sterimol/B2: 4.30536  Sterimol/B3: 5.12155
  Sterimol/B4: 10.0172  Sterimol/L: 16.5744 
 
 Surface and Volume Properties
  Accessible surface: 695.991  Positive charged surface: 476.772  Negative charged surface: 219.22  Volume: 409.625
  Hydrophobic surface: 566.498  Hydrophilic surface: 129.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.