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PUBCHEM-ZINC03688283

 MMsINC code: MMs03042632
Type: Neutral
Formula: C26H31N3O
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C)C
InChI:   InChI=1/C26H31N3O/c1-5-30-23-12-11-19(20-10-9-18(4)28-26(20)23)25-21(8-6-7-13-27)24-17(3)14-16(2)15-22(24)29-25/h9-12,14-15,29H,5-8,13,27H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.42725  SlogP: 5.98843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234782  Sterimol/B1: 2.49525  Sterimol/B2: 4.93595  Sterimol/B3: 8.47901
  Sterimol/B4: 8.59041  Sterimol/L: 17.6063 
 
 Surface and Volume Properties
  Accessible surface: 733.65  Positive charged surface: 513.078  Negative charged surface: 213.972  Volume: 420.625
  Hydrophobic surface: 602.838  Hydrophilic surface: 130.812
 
 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


MMs03042633
PUBCHEM-ZINC03688283