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NCID-ZINC01622277

 MMsINC code: MMs02270087
Type: Tautomer
Formula: C26H42N4
SMILES:   N(C)(C)c1ccc(cc1)C(N(CC)CC)C(N(CC)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H42N4/c1-9-29(10-2)25(21-13-17-23(18-14-21)27(5)6)26(30(11-3)12-4)22-15-19-24(20-16-22)28(7)8/h13-20,25-26H,9-12H2,1-8H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=304.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.65 g/mol  logS: -4.08578  SlogP: 5.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329288  Sterimol/B1: 2.8914  Sterimol/B2: 3.79245  Sterimol/B3: 6.72292
  Sterimol/B4: 9.36126  Sterimol/L: 12.7784 
 
 Surface and Volume Properties
  Accessible surface: 694.53  Positive charged surface: 591.28  Negative charged surface: 103.25  Volume: 449.625
  Hydrophobic surface: 639.509  Hydrophilic surface: 55.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02270086
NCID-ZINC01622277