MMsINC Database Search


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MMsINC code: MMs00093670

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

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

InChI:

InChI=1/C14H18N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,15H,3-4,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0394 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.50761	SlogP: 1.2753	Reactive groups: 0

Topological Properties
Globularity: 0.103035	Sterimol/B1: 2.07134	Sterimol/B2: 2.81754	Sterimol/B3: 5.34556
Sterimol/B4: 5.37419	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 485.234	Positive charged surface: 316.026	Negative charged surface: 163.806	Volume: 248.75
Hydrophobic surface: 362.773	Hydrophilic surface: 122.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00093669
ASINEX-ZINC00217286