MMsINC Database Search


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MMsINC code: MMs00610435

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ncc(cc1)C)CCCc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-13-10-11-15(17-12-13)18-16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5978 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.02707	SlogP: 3.35139	Reactive groups: 0

Topological Properties
Globularity: 0.0395509	Sterimol/B1: 2.46071	Sterimol/B2: 3.62831	Sterimol/B3: 3.64396
Sterimol/B4: 5.48403	Sterimol/L: 17.5794

Surface and Volume Properties
Accessible surface: 537.336	Positive charged surface: 353.538	Negative charged surface: 183.798	Volume: 267.125
Hydrophobic surface: 477.428	Hydrophilic surface: 59.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.