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PUBCHEM-ZINC03697505

 MMsINC code: MMs03047110
Type: Ionized
Formula: C26H30N5+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)Cc1ccccc1
InChI:   InChI=1/C26H29N5/c27-18-20-9-11-23(12-10-20)31-26-24(8-4-5-15-28-26)25(29-31)22-13-16-30(17-14-22)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,28H,4-5,8,13-17,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -4.84114  SlogP: 3.72105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678185  Sterimol/B1: 2.3352  Sterimol/B2: 5.75471  Sterimol/B3: 6.93215
  Sterimol/B4: 7.82356  Sterimol/L: 17.4 
 
 Surface and Volume Properties
  Accessible surface: 735.251  Positive charged surface: 502.531  Negative charged surface: 232.72  Volume: 428.75
  Hydrophobic surface: 613.369  Hydrophilic surface: 121.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03047109
PUBCHEM-ZINC03697505