MMsINC Database Search


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MMsINC code: MMs00092108

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)13-12-21-20(24)17-14-19(15-8-4-3-5-9-15)22-18-11-7-6-10-16(17)18/h3-11,14H,12-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9752 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.38823	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.040133	Sterimol/B1: 2.5035	Sterimol/B2: 4.17248	Sterimol/B3: 4.38122
Sterimol/B4: 9.17227	Sterimol/L: 16.2356

Surface and Volume Properties
Accessible surface: 617.238	Positive charged surface: 420.214	Negative charged surface: 186.83	Volume: 334.25
Hydrophobic surface: 503.957	Hydrophilic surface: 113.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00092107
ASINEX-ZINC00205835