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PUBCHEM-ZINC06570170

 MMsINC code: MMs03802672
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC)c1cc(ccc1O)CN1Cc2c(CC1C(=O)NCc1ncccc1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-2-31-24-13-18(10-11-23(24)29)16-28-17-20-8-4-3-7-19(20)14-22(28)25(30)27-15-21-9-5-6-12-26-21/h3-13,22,29H,2,14-17H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.05899  SlogP: 4.22837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113155  Sterimol/B1: 2.47763  Sterimol/B2: 3.92392  Sterimol/B3: 7.05284
  Sterimol/B4: 9.23152  Sterimol/L: 18.7868 
 
 Surface and Volume Properties
  Accessible surface: 732.685  Positive charged surface: 488.828  Negative charged surface: 243.857  Volume: 412
  Hydrophobic surface: 603.95  Hydrophilic surface: 128.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03802673
PUBCHEM-ZINC06570170