MMsINC Database Search


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MMsINC code: MMs01932494

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

OC(C[NH+]1CCC(CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H24N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,16,18,20H,7-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8373 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.90206	SlogP: 1.92002	Reactive groups: 0

Topological Properties
Globularity: 0.057746	Sterimol/B1: 2.30227	Sterimol/B2: 3.22236	Sterimol/B3: 4.0222
Sterimol/B4: 7.93207	Sterimol/L: 16.3006

Surface and Volume Properties
Accessible surface: 532.48	Positive charged surface: 385.402	Negative charged surface: 142.361	Volume: 292.25
Hydrophobic surface: 443.805	Hydrophilic surface: 88.675

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01932493
IBS-ZINC05219085