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PUBCHEM-ZINC03870365

 MMsINC code: MMs03079511
Type: Ionized
Formula: C26H22N5O2+
SMILES:   O1c2cc(Cn3c(C[NH2+]C4CCN(c5c6c(ccc1c6)ccc5)C4=O)cnc3)ccc2C#N
InChI:   InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.495 g/mol  logS: -6.12711  SlogP: 3.46368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130751  Sterimol/B1: 3.4025  Sterimol/B2: 4.04839  Sterimol/B3: 5.3928
  Sterimol/B4: 7.41524  Sterimol/L: 15.8059 
 
 Surface and Volume Properties
  Accessible surface: 627.84  Positive charged surface: 407.838  Negative charged surface: 211.262  Volume: 416.375
  Hydrophobic surface: 492.58  Hydrophilic surface: 135.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03079510
PUBCHEM-ZINC03870365