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PUBCHEM-ZINC03689252

 MMsINC code: MMs03042976
Type: Neutral
Formula: C26H31N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2C(CC)C)c1CCCCN
InChI:   InChI=1/C26H31N3O/c1-4-17(2)18-10-7-11-20-19(9-5-6-15-27)25(29-24(18)20)22-13-14-23(30-3)26-21(22)12-8-16-28-26/h7-8,10-14,16-17,29H,4-6,9,15,27H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.54494  SlogP: 6.18657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180029  Sterimol/B1: 4.21111  Sterimol/B2: 4.52641  Sterimol/B3: 5.76534
  Sterimol/B4: 8.61317  Sterimol/L: 15.4693 
 
 Surface and Volume Properties
  Accessible surface: 726.344  Positive charged surface: 540.299  Negative charged surface: 179.787  Volume: 421.5
  Hydrophobic surface: 576.952  Hydrophilic surface: 149.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042977
PUBCHEM-ZINC03689252