MMsINC Database Search


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MMsINC code: MMs01931885

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

OC(C[NH+](CC)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H20N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,14-15,17H,3-4,10H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0199 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.97372	SlogP: 1.2215	Reactive groups: 0

Topological Properties
Globularity: 0.0695412	Sterimol/B1: 2.9567	Sterimol/B2: 3.32662	Sterimol/B3: 3.93611
Sterimol/B4: 5.77459	Sterimol/L: 14.2295

Surface and Volume Properties
Accessible surface: 484.338	Positive charged surface: 330.229	Negative charged surface: 149.195	Volume: 253.625
Hydrophobic surface: 349.7	Hydrophilic surface: 134.638

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

search links for this molecule:

Parent related molecule:

MMs01931884
IBS-ZINC05215631