MMsINC Database Search


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MMsINC code: MMs01767197

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

OC1Cn2c3C([NH+](C1)CC)CCCc3c1cc(ccc12)C

InChI:

InChI=1/C18H24N2O/c1-3-19-10-13(21)11-20-16-8-7-12(2)9-15(16)14-5-4-6-17(19)18(14)20/h7-9,13,17,21H,3-6,10-11H2,1-2H3/p+1/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6458 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -2.90361	SlogP: 1.96829	Reactive groups: 0

Topological Properties
Globularity: 0.0988059	Sterimol/B1: 2.32304	Sterimol/B2: 4.98502	Sterimol/B3: 5.15514
Sterimol/B4: 5.87247	Sterimol/L: 14.9711

Surface and Volume Properties
Accessible surface: 520.274	Positive charged surface: 380.751	Negative charged surface: 134.157	Volume: 301.625
Hydrophobic surface: 438.718	Hydrophilic surface: 81.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01767196
IBS-ZINC01321635