MMsINC Database Search


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MMsINC code: MMs01224696

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

O=C(C[NH+]1CCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H18N2O/c1-11-15(12-6-2-3-7-13(12)16-11)14(18)10-17-8-4-5-9-17/h2-3,6-7,16H,4-5,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8893 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.71896	SlogP: 1.33772	Reactive groups: 0

Topological Properties
Globularity: 0.0475252	Sterimol/B1: 2.36187	Sterimol/B2: 3.08636	Sterimol/B3: 3.32056
Sterimol/B4: 7.65287	Sterimol/L: 14.9899

Surface and Volume Properties
Accessible surface: 484.567	Positive charged surface: 329.654	Negative charged surface: 149.137	Volume: 255
Hydrophobic surface: 412.799	Hydrophilic surface: 71.768

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

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Parent related molecule:

MMs01224695
ENAMINE-ZINC00126139