MMsINC Database Search


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MMsINC code: MMs00084108

Type: Ionized
Formula: C₁₄H₁₅N₂O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C14H14N2O2/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11/h1-7,16H,8-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8781 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -1.56585	SlogP: 1.6067	Reactive groups: 0

Topological Properties
Globularity: 0.0975513	Sterimol/B1: 2.449	Sterimol/B2: 3.63526	Sterimol/B3: 4.00957
Sterimol/B4: 6.09536	Sterimol/L: 14.7476

Surface and Volume Properties
Accessible surface: 484.207	Positive charged surface: 356.036	Negative charged surface: 128.171	Volume: 241.75
Hydrophobic surface: 382.999	Hydrophilic surface: 101.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00084107
ASINEX-ZINC00172225