MMsINC Database Search


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MMsINC code: MMs01904380

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCc2c(C1)cccc2)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C21H22N2O/c1-14-7-8-18-19(11-14)22-15(2)21(18)20(24)13-23-10-9-16-5-3-4-6-17(16)12-23/h3-8,11,22H,9-10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7054 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -4.59227	SlogP: 2.87501	Reactive groups: 0

Topological Properties
Globularity: 0.0515232	Sterimol/B1: 2.68085	Sterimol/B2: 3.53668	Sterimol/B3: 3.77509
Sterimol/B4: 7.48369	Sterimol/L: 17.9188

Surface and Volume Properties
Accessible surface: 595.49	Positive charged surface: 373.263	Negative charged surface: 217.145	Volume: 334
Hydrophobic surface: 532.643	Hydrophilic surface: 62.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01904379
IBS-ZINC04872088