MMsINC Database Search


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MMsINC code: MMs02011211

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C(C(=O)N1CC[NH+](CC1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-12-15(13-6-4-5-7-14(13)19(12)3)16(21)17(22)20-10-8-18(2)9-11-20/h4-7H,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3129 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.27601	SlogP: 0.38552	Reactive groups: 0

Topological Properties
Globularity: 0.0637645	Sterimol/B1: 2.01133	Sterimol/B2: 3.5868	Sterimol/B3: 3.70731
Sterimol/B4: 8.61803	Sterimol/L: 15.2889

Surface and Volume Properties
Accessible surface: 542.859	Positive charged surface: 399.706	Negative charged surface: 139.16	Volume: 304.75
Hydrophobic surface: 441.643	Hydrophilic surface: 101.216

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:

MMs02011210
IFLAB-ZINC04062431