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PUBCHEM-ZINC03697440

MMsINC code: MMs03047045

Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CCCCC1c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C20H25N5/c1-24-13-5-3-7-18(24)19-17-6-2-4-12-22-20(17)25(23-19)16-10-8-15(14-21)9-11-16/h8-11,18,22H,2-7,12-13H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -3.33898  SlogP: 2.32735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125826  Sterimol/B1: 2.10676  Sterimol/B2: 4.96763  Sterimol/B3: 5.98865
  Sterimol/B4: 8.28491  Sterimol/L: 15.4696 
 
 Surface and Volume Properties
  Accessible surface: 604.831  Positive charged surface: 448.813  Negative charged surface: 156.018  Volume: 349
  Hydrophobic surface: 478.565  Hydrophilic surface: 126.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03047044
PUBCHEM-ZINC03697440