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COMGENEX-ZINC06772930

 MMsINC code: MMs01204761
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1cc(ccc1)C)CN(C(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C24H34N4O2/c1-17(2)28(23(30)25-24(4,5)6)16-21(29)27-14-13-26-12-8-11-20(26)22(27)19-10-7-9-18(3)15-19/h7-12,15,17,22H,13-14,16H2,1-6H3,(H,25,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.84968  SlogP: 4.30852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12419  Sterimol/B1: 2.25896  Sterimol/B2: 3.1039  Sterimol/B3: 5.96723
  Sterimol/B4: 8.86187  Sterimol/L: 16.2865 
 
 Surface and Volume Properties
  Accessible surface: 721.253  Positive charged surface: 475.778  Negative charged surface: 245.475  Volume: 425.5
  Hydrophobic surface: 583.237  Hydrophilic surface: 138.016
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.