MMsINC Database Search


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MMsINC code: MMs01734502

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C20H22N2O/c1-2-23-16-9-7-15(8-10-16)13-22-12-11-18-17-5-3-4-6-19(17)21-20(18)14-22/h3-10,21H,2,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8606 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.00412	SlogP: 3.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0544503	Sterimol/B1: 3.30468	Sterimol/B2: 3.3326	Sterimol/B3: 4.38553
Sterimol/B4: 6.82683	Sterimol/L: 18.5109

Surface and Volume Properties
Accessible surface: 600.015	Positive charged surface: 418.69	Negative charged surface: 175.117	Volume: 321.625
Hydrophobic surface: 522.302	Hydrophilic surface: 77.713

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:

MMs01734501
IBS-ZINC00293492