MMsINC Database Search


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MMsINC code: MMs00585055

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

[O-][n+]1cc(ccc1C)CCNc1ccccc1

InChI:

InChI=1/C14H16N2O/c1-12-7-8-13(11-16(12)17)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3695 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.39925	SlogP: 2.28299	Reactive groups: 0

Topological Properties
Globularity: 0.0608848	Sterimol/B1: 3.43551	Sterimol/B2: 3.66177	Sterimol/B3: 4.14429
Sterimol/B4: 4.63989	Sterimol/L: 15.8313

Surface and Volume Properties
Accessible surface: 484.123	Positive charged surface: 271.467	Negative charged surface: 212.655	Volume: 236.25
Hydrophobic surface: 428.899	Hydrophilic surface: 55.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.