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PUBCHEM-ZINC05138202

 MMsINC code: MMs03210199
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC(O)CNC(Cc1ccc(N)cc1)(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C25H29N3O2/c1-25(2,14-17-10-12-18(26)13-11-17)27-15-19(29)16-30-23-9-5-8-22-24(23)20-6-3-4-7-21(20)28-22/h3-13,19,27-29H,14-16,26H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.34091  SlogP: 4.25387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316529  Sterimol/B1: 2.46951  Sterimol/B2: 4.9041  Sterimol/B3: 5.45384
  Sterimol/B4: 6.02564  Sterimol/L: 22.0657 
 
 Surface and Volume Properties
  Accessible surface: 708.34  Positive charged surface: 442.206  Negative charged surface: 255.909  Volume: 407.5
  Hydrophobic surface: 544.405  Hydrophilic surface: 163.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03210200
PUBCHEM-ZINC05138202