MMsINC Database Search


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MMsINC code: MMs00871186

Type: Neutral
Formula: C₂₃H₂₀N₅O₂+

SMILES:

O(CCC)c1ccc(cc1OC)-c1c(C#N)c([n+]2c([nH]c3c2cccc3)c1C#N)N

InChI:

InChI=1/C23H19N5O2/c1-3-10-30-19-9-8-14(11-20(19)29-2)21-15(12-24)22(26)28-18-7-5-4-6-17(18)27-23(28)16(21)13-25/h4-9,11H,3,10H2,1-2H3,(H2,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.581 kcal/mol

Physical Properties
Molecular Weight: 398.446 g/mol	logS: -7.1885	SlogP: 3.69657	Reactive groups: 0

Topological Properties
Globularity: 0.0567496	Sterimol/B1: 2.97162	Sterimol/B2: 3.17413	Sterimol/B3: 4.94082
Sterimol/B4: 7.27302	Sterimol/L: 20.3079

Surface and Volume Properties
Accessible surface: 676.924	Positive charged surface: 441.244	Negative charged surface: 234.605	Volume: 378.625
Hydrophobic surface: 433.119	Hydrophilic surface: 243.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.