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CHEMDIV-ZINC04116260

 MMsINC code: MMs00927645
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C)c1c2c(c3n(c(C)c(c3c1)C(O)=O)-c1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C25H26N2O3/c1-5-26(6-2)17-11-13-18(14-12-17)27-16(3)23(25(28)29)21-15-22(30-4)19-9-7-8-10-20(19)24(21)27/h7-15H,5-6H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.18553  SlogP: 5.64512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493202  Sterimol/B1: 2.82838  Sterimol/B2: 4.11288  Sterimol/B3: 4.18168
  Sterimol/B4: 8.43677  Sterimol/L: 17.1258 
 
 Surface and Volume Properties
  Accessible surface: 669.987  Positive charged surface: 423.546  Negative charged surface: 230.78  Volume: 397.375
  Hydrophobic surface: 516.047  Hydrophilic surface: 153.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00927646
CHEMDIV-ZINC04116260