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IBS-ZINC05245650

 MMsINC code: MMs01933874
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C1N(C=Nc2c1cccc2)CCCCCC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H31N3O2/c30-25(28-17-14-22(15-18-28)19-21-9-3-1-4-10-21)13-5-2-8-16-29-20-27-24-12-7-6-11-23(24)26(29)31/h1,3-4,6-7,9-12,20,22H,2,5,8,13-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.30708  SlogP: 4.84387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299143  Sterimol/B1: 2.80921  Sterimol/B2: 3.21205  Sterimol/B3: 4.44345
  Sterimol/B4: 7.4287  Sterimol/L: 24.3351 
 
 Surface and Volume Properties
  Accessible surface: 760.246  Positive charged surface: 521.685  Negative charged surface: 238.561  Volume: 427.875
  Hydrophobic surface: 662.489  Hydrophilic surface: 97.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.