MMsINC Database Search


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MMsINC code: MMs02414771

Type: Neutral
Formula: C₂₂H₁₉N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C\c1[n+](c2c(cc(cc2)C)cc1)C

InChI:

InChI=1/C22H18N2O/c1-15-5-11-20-17(14-15)7-10-18(24(20)2)9-6-16-8-12-21(25)22-19(16)4-3-13-23-22/h3-14H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.326 kcal/mol

Physical Properties
Molecular Weight: 327.407 g/mol	logS: -4.94375	SlogP: 4.75612	Reactive groups: 0

Topological Properties
Globularity: 0.00514134	Sterimol/B1: 2.24563	Sterimol/B2: 2.49456	Sterimol/B3: 4.33548
Sterimol/B4: 5.72842	Sterimol/L: 17.9332

Surface and Volume Properties
Accessible surface: 584.36	Positive charged surface: 355.031	Negative charged surface: 218.873	Volume: 329.75
Hydrophobic surface: 485.515	Hydrophilic surface: 98.845

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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Ions/Tautomers related molecules: no related molecules available.