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CHEMDIV-ZINC02468694

 MMsINC code: MMs00878923
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28N4O2/c1-26(2)14-13-25-23(29)21-17-10-5-6-11-18(17)24(30)28(4)22(21)19-15-27(3)20-12-8-7-9-16(19)20/h5-12,15,21-22H,13-14H2,1-4H3,(H,25,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -3.50572  SlogP: 3.2213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155253  Sterimol/B1: 4.29005  Sterimol/B2: 5.21416  Sterimol/B3: 6.10885
  Sterimol/B4: 7.36834  Sterimol/L: 17.6638 
 
 Surface and Volume Properties
  Accessible surface: 695.495  Positive charged surface: 517.629  Negative charged surface: 173.937  Volume: 404.25
  Hydrophobic surface: 637.025  Hydrophilic surface: 58.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00878924
CHEMDIV-ZINC02468694