MMsINC Database Search


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MMsINC code: MMs02418650

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)\C=C/c1ncccc1

InChI:

InChI=1/C17H20N2O/c1-19(2)13-14-20-17-10-7-15(8-11-17)6-9-16-5-3-4-12-18-16/h3-12H,13-14H2,1-2H3/p+1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3365 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.45082	SlogP: 1.7753	Reactive groups: 0

Topological Properties
Globularity: 0.0721915	Sterimol/B1: 2.48751	Sterimol/B2: 3.63822	Sterimol/B3: 4.48166
Sterimol/B4: 6.54681	Sterimol/L: 15.2991

Surface and Volume Properties
Accessible surface: 553.919	Positive charged surface: 422.266	Negative charged surface: 131.653	Volume: 294
Hydrophobic surface: 492.153	Hydrophilic surface: 61.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02418649
NCID-ZINC04962006