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TIMTEC-ZINC00716605

 MMsINC code: MMs03946387
Type: Neutral
Formula: C29H34N6+2
SMILES:   [n+]1(c2c([nH]c1CNc1nc3c(n1CC[NH+]1CCCCC1)cccc3)cccc2)Cc1ccc
cc1
InChI:   InChI=1/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.633 g/mol  logS: -6.38138  SlogP: 4.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185565  Sterimol/B1: 2.097  Sterimol/B2: 5.02307  Sterimol/B3: 7.8735
  Sterimol/B4: 9.15538  Sterimol/L: 15.5372 
 
 Surface and Volume Properties
  Accessible surface: 794.191  Positive charged surface: 547.792  Negative charged surface: 246.4  Volume: 484.375
  Hydrophobic surface: 697.228  Hydrophilic surface: 96.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.