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COMGENEX-ZINC06723286

 MMsINC code: MMs01193968
Type: Neutral
Formula: C24H35N5O2
SMILES:   O=C(Nc1cc(CN(C(C)c2ccccc2)C(=O)NCC)c(N(C)C)cc1)NC(C)C
InChI:   InChI=1/C24H35N5O2/c1-7-25-24(31)29(18(4)19-11-9-8-10-12-19)16-20-15-21(13-14-22(20)28(5)6)27-23(30)26-17(2)3/h8-15,17-18H,7,16H2,1-6H3,(H,25,31)(H2,26,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -4.3137  SlogP: 4.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193597  Sterimol/B1: 2.53113  Sterimol/B2: 4.31144  Sterimol/B3: 6.11247
  Sterimol/B4: 10.7667  Sterimol/L: 16.6831 
 
 Surface and Volume Properties
  Accessible surface: 708.36  Positive charged surface: 521.609  Negative charged surface: 186.751  Volume: 435.875
  Hydrophobic surface: 541.303  Hydrophilic surface: 167.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.