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IBS-ZINC02359898

 MMsINC code: MMs01842913
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C(N1CCN(CC1)c1cccc(C)c1C)C
InChI:   InChI=1/C26H32N4O/c1-18-7-6-10-25(19(18)2)29-15-13-28(14-16-29)20(3)26(31)30-12-11-24-22(17-30)21-8-4-5-9-23(21)27-24/h4-10,20,27H,11-17H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -4.78179  SlogP: 4.14651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05384  Sterimol/B1: 3.48512  Sterimol/B2: 3.92688  Sterimol/B3: 4.82463
  Sterimol/B4: 5.32841  Sterimol/L: 21.3661 
 
 Surface and Volume Properties
  Accessible surface: 708.924  Positive charged surface: 486.645  Negative charged surface: 216.542  Volume: 427
  Hydrophobic surface: 623.392  Hydrophilic surface: 85.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01842914
IBS-ZINC02359898