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NANOSIN-ZINC04750824

 MMsINC code: MMs02211889
Type: Neutral
Formula: C24H30N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C/C1CC=C(CC1C)CCC=C(C)C)cccc2C
InChI:   InChI=1/C24H30N6/c1-15(2)7-5-9-18-11-12-19(17(4)13-18)14-25-29-24-27-23-22(28-30-24)20-10-6-8-16(3)21(20)26-23/h6-8,10-11,14,17,19H,5,9,12-13H2,1-4H3,(H2,26,27,29,30)/b25-14-/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -7.15646  SlogP: 5.93112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303416  Sterimol/B1: 1.969  Sterimol/B2: 3.73925  Sterimol/B3: 4.74538
  Sterimol/B4: 8.39348  Sterimol/L: 23.3946 
 
 Surface and Volume Properties
  Accessible surface: 742.001  Positive charged surface: 478.339  Negative charged surface: 257.573  Volume: 415
  Hydrophobic surface: 579.397  Hydrophilic surface: 162.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.