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PUBCHEM-ZINC02255992

 MMsINC code: MMs02884878
Type: Ionized
Formula: C25H28N5O+
SMILES:   O=C/1N(NC(=C)\C\1=C/c1c2c(n(c1)CN1CC[NH+](CC1)C)cccc2)c1cccc
c1
InChI:   InChI=1/C25H27N5O/c1-19-23(25(31)30(26-19)21-8-4-3-5-9-21)16-20-17-29(24-11-7-6-10-22(20)24)18-28-14-12-27(2)13-15-28/h3-11,16-17,26H,1,12-15,18H2,2H3/p+1/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -3.98184  SlogP: 2.144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509682  Sterimol/B1: 3.0228  Sterimol/B2: 3.29008  Sterimol/B3: 4.98622
  Sterimol/B4: 7.30556  Sterimol/L: 21.7466 
 
 Surface and Volume Properties
  Accessible surface: 722.585  Positive charged surface: 501.471  Negative charged surface: 218.379  Volume: 422.375
  Hydrophobic surface: 581.377  Hydrophilic surface: 141.208
 
 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:


MMs02884877
PUBCHEM-ZINC02255992