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CHEMDIV-ZINC04247239

 MMsINC code: MMs00932641
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1c2c(cc(CC)c(O)c2CN(CC)CC)C(=O)C(c2nc3c(n2C)cccc3)=C1C
InChI:   InChI=1/C25H29N3O3/c1-6-16-13-17-23(30)21(25-26-19-11-9-10-12-20(19)27(25)5)15(4)31-24(17)18(22(16)29)14-28(7-2)8-3/h9-13,29H,6-8,14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.55058  SlogP: 5.31497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730489  Sterimol/B1: 2.39542  Sterimol/B2: 2.83915  Sterimol/B3: 5.32255
  Sterimol/B4: 11.2255  Sterimol/L: 17.9893 
 
 Surface and Volume Properties
  Accessible surface: 686.382  Positive charged surface: 456.168  Negative charged surface: 230.214  Volume: 415.25
  Hydrophobic surface: 563.171  Hydrophilic surface: 123.211
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00932642
CHEMDIV-ZINC04247239