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NCID-ZINC05848666

 MMsINC code: MMs02507289
Type: Neutral
Formula: C24H30N4O3
SMILES:   OC(=O)C(Nc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCCN(C)C)C(CC)C
InChI:   InChI=1/C24H30N4O3/c1-5-15(2)20(24(30)31)27-21-16-9-6-7-12-19(16)26-22-17(21)10-8-11-18(22)23(29)25-13-14-28(3)4/h6-12,15,20H,5,13-14H2,1-4H3,(H,25,29)(H,26,27)(H,30,31)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.90239  SlogP: 3.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338712  Sterimol/B1: 2.52107  Sterimol/B2: 5.07041  Sterimol/B3: 5.30104
  Sterimol/B4: 6.87802  Sterimol/L: 20.8985 
 
 Surface and Volume Properties
  Accessible surface: 712.281  Positive charged surface: 502.447  Negative charged surface: 203.209  Volume: 417.75
  Hydrophobic surface: 542.236  Hydrophilic surface: 170.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.