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PUBCHEM-ZINC03687933

 MMsINC code: MMs03042382
Type: Neutral
Formula: C26H37N3
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCCCN)c1-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H37N3/c1-5-19(4)21-13-16-25-24(18-21)23(10-8-9-17-27)26(28-25)20-11-14-22(15-12-20)29(6-2)7-3/h11-16,18-19,28H,5-10,17,27H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.603 g/mol  logS: -6.8013  SlogP: 6.47597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542599  Sterimol/B1: 2.75862  Sterimol/B2: 4.60867  Sterimol/B3: 5.59343
  Sterimol/B4: 7.55071  Sterimol/L: 18.99 
 
 Surface and Volume Properties
  Accessible surface: 752.336  Positive charged surface: 546.809  Negative charged surface: 200.679  Volume: 436.75
  Hydrophobic surface: 564.136  Hydrophilic surface: 188.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042383
PUBCHEM-ZINC03687933