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COMGENEX-ZINC04509300

 MMsINC code: MMs01143404
Type: Neutral
Formula: C23H31N5O2
SMILES:   O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)Nc1ccc(cc1C)C)C)C
InChI:   InChI=1/C23H31N5O2/c1-14-6-7-20(15(2)10-14)26-23(29)27-9-8-21-19(13-27)22(25-18(5)24-21)28-11-16(3)30-17(4)12-28/h6-7,10,16-17H,8-9,11-13H2,1-5H3,(H,26,29)/t16-,17+

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Potential Energy
Epot(MMFF94)=117.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.141  SlogP: 3.87203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873137  Sterimol/B1: 3.20242  Sterimol/B2: 3.64474  Sterimol/B3: 5.41117
  Sterimol/B4: 8.69047  Sterimol/L: 18.2055 
 
 Surface and Volume Properties
  Accessible surface: 729.754  Positive charged surface: 523.417  Negative charged surface: 206.337  Volume: 408.5
  Hydrophobic surface: 617.915  Hydrophilic surface: 111.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.