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NCID-ZINC01563933

 MMsINC code: MMs02225677
Type: Tautomer
Formula: C27H35N7
SMILES:   n1c2c(ccc(N)c2)c(NCCCCNCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C27H35N7/c1-18-14-24(22-8-6-20(28)16-26(22)33-18)31-12-4-3-10-30-11-5-13-32-25-15-19(2)34-27-17-21(29)7-9-23(25)27/h6-9,14-17,30H,3-5,10-13,28-29H2,1-2H3,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.626 g/mol  logS: -4.39001  SlogP: 4.84814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391349  Sterimol/B1: 1.969  Sterimol/B2: 2.37061  Sterimol/B3: 2.53433
  Sterimol/B4: 9.71569  Sterimol/L: 27.3624 
 
 Surface and Volume Properties
  Accessible surface: 864.528  Positive charged surface: 618.623  Negative charged surface: 235.003  Volume: 471.875
  Hydrophobic surface: 668.597  Hydrophilic surface: 195.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0
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Parent related molecule:


MMs02225676
NCID-ZINC01563933