MMsINC Database Search


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MMsINC code: MMs02302536

Type: Ionized
Formula: C₂₁H₁₉N₂O+

SMILES:

[O-]C(C[n+]1cc2c(cccc2)cc1)C[n+]1cc2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7499 kcal/mol

Physical Properties
Molecular Weight: 315.396 g/mol	logS: -4.02692	SlogP: 3.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0818764	Sterimol/B1: 2.42304	Sterimol/B2: 3.34291	Sterimol/B3: 5.29979
Sterimol/B4: 5.39439	Sterimol/L: 17.9096

Surface and Volume Properties
Accessible surface: 595.292	Positive charged surface: 372.007	Negative charged surface: 201.399	Volume: 322.875
Hydrophobic surface: 514.62	Hydrophilic surface: 80.672

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:

MMs02302535
NCID-ZINC01666333