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CHEMDIV-ZINC04760827

 MMsINC code: MMs00948334
Type: Neutral
Formula: C24H30N4O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C24H30N4O2/c1-4-28(5-2)16-10-15-25-24(29)20-17-26-23(19-12-7-6-11-18(19)20)27-21-13-8-9-14-22(21)30-3/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -4.88679  SlogP: 4.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292401  Sterimol/B1: 2.14456  Sterimol/B2: 5.31749  Sterimol/B3: 6.56163
  Sterimol/B4: 7.17389  Sterimol/L: 20.5658 
 
 Surface and Volume Properties
  Accessible surface: 741.816  Positive charged surface: 529.19  Negative charged surface: 201.948  Volume: 416.75
  Hydrophobic surface: 640.459  Hydrophilic surface: 101.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00948335
CHEMDIV-ZINC04760827