MMsINC Database Search


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MMsINC code: MMs03543993

Type: Neutral
Formula: C₂₂H₂₁N₄O₂+

SMILES:

o1cccc1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H20N4O2/c27-22(16-5-2-1-3-6-16)23-17-8-9-20-19(13-17)24-21-15-25(10-11-26(20)21)14-18-7-4-12-28-18/h1-9,12-13H,10-11,14-15H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.556 kcal/mol

Physical Properties
Molecular Weight: 373.436 g/mol	logS: -5.01577	SlogP: 4.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0236822	Sterimol/B1: 3.37296	Sterimol/B2: 3.49676	Sterimol/B3: 4.51411
Sterimol/B4: 5.97844	Sterimol/L: 19.9889

Surface and Volume Properties
Accessible surface: 656.606	Positive charged surface: 416.389	Negative charged surface: 240.217	Volume: 357.75
Hydrophobic surface: 542.998	Hydrophilic surface: 113.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.