MMsINC Database Search


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MMsINC code: MMs02023418

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O=C(C(=O)N(C)C1CC[NH+](CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-12-16(14-6-4-5-7-15(14)19-12)17(22)18(23)21(3)13-8-10-20(2)11-9-13/h4-7,13,19H,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3934 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.78554	SlogP: 0.79452	Reactive groups: 0

Topological Properties
Globularity: 0.0568648	Sterimol/B1: 2.54045	Sterimol/B2: 3.25161	Sterimol/B3: 4.21022
Sterimol/B4: 6.22202	Sterimol/L: 17.6271

Surface and Volume Properties
Accessible surface: 561.192	Positive charged surface: 392.888	Negative charged surface: 163.612	Volume: 319.375
Hydrophobic surface: 436.086	Hydrophilic surface: 125.106

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:

MMs02023417
IFLAB-ZINC04163421