MMsINC Database Search


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MMsINC code: MMs02219605

Type: Neutral
Formula: C₂₁H₁₇N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C\c1c2c([n+](cc1)C)cccc2

InChI:

InChI=1/C21H16N2O/c1-23-14-12-16(17-5-2-3-7-19(17)23)9-8-15-10-11-20(24)21-18(15)6-4-13-22-21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.436 kcal/mol

Physical Properties
Molecular Weight: 313.38 g/mol	logS: -4.94381	SlogP: 4.4477	Reactive groups: 0

Topological Properties
Globularity: 0.00324068	Sterimol/B1: 2.23079	Sterimol/B2: 2.51789	Sterimol/B3: 3.01399
Sterimol/B4: 7.36056	Sterimol/L: 15.8341

Surface and Volume Properties
Accessible surface: 567.008	Positive charged surface: 352.393	Negative charged surface: 203.43	Volume: 312.375
Hydrophobic surface: 452.943	Hydrophilic surface: 114.065

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.