MMsINC Database Search


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MMsINC code: MMs02371598

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCCCC1)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O/c24-19(15-23-13-7-2-8-14-23)20-17-11-5-6-12-18(17)22-21(20)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0951 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -5.00252	SlogP: 3.0864	Reactive groups: 0

Topological Properties
Globularity: 0.0820303	Sterimol/B1: 2.57013	Sterimol/B2: 3.2125	Sterimol/B3: 3.43405
Sterimol/B4: 11.3872	Sterimol/L: 14.2386

Surface and Volume Properties
Accessible surface: 588.805	Positive charged surface: 391.912	Negative charged surface: 192.375	Volume: 333.25
Hydrophobic surface: 532.205	Hydrophilic surface: 56.6

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:

MMs02371597
NCID-ZINC01850180