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CHEMDIV-ZINC04101267

 MMsINC code: MMs00926129
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C(=O)c1ccccc1NC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)CC)C
InChI:   InChI=1/C24H26N4O3/c1-3-27-12-14-28(15-13-27)22-18-9-5-4-8-17(18)20(16-25-22)23(29)26-21-11-7-6-10-19(21)24(30)31-2/h4-11,16H,3,12-15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.96895  SlogP: 3.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522592  Sterimol/B1: 2.34492  Sterimol/B2: 4.34544  Sterimol/B3: 4.907
  Sterimol/B4: 8.94313  Sterimol/L: 19.8118 
 
 Surface and Volume Properties
  Accessible surface: 715.486  Positive charged surface: 523.555  Negative charged surface: 182.086  Volume: 405.25
  Hydrophobic surface: 627.896  Hydrophilic surface: 87.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00926130
CHEMDIV-ZINC04101267