MMsINC Database Search


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MMsINC code: MMs02305682

Type: Ionized
Formula: C₂₁H₁₉N₂O+

SMILES:

[O-]C(C[n+]1c2c(cccc2)ccc1)C[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C21H19N2O/c24-19(15-22-13-5-9-17-7-1-3-11-20(17)22)16-23-14-6-10-18-8-2-4-12-21(18)23/h1-14,19H,15-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0891 kcal/mol

Physical Properties
Molecular Weight: 315.396 g/mol	logS: -3.96452	SlogP: 3.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0639303	Sterimol/B1: 2.4905	Sterimol/B2: 3.8405	Sterimol/B3: 4.23711
Sterimol/B4: 6.51224	Sterimol/L: 15.9608

Surface and Volume Properties
Accessible surface: 562.374	Positive charged surface: 339.317	Negative charged surface: 213.817	Volume: 322.75
Hydrophobic surface: 500.147	Hydrophilic surface: 62.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02305681
NCID-ZINC01669614