MMsINC Database Search


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MMsINC code: MMs02703034

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

Oc1ccccc1N1Cc2cc(C)c(cc2C1)C

InChI:

InChI=1/C16H17NO/c1-11-7-13-9-17(10-14(13)8-12(11)2)15-5-3-4-6-16(15)18/h3-8,18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.721 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.78848	SlogP: 4.06204	Reactive groups: 0

Topological Properties
Globularity: 0.0915976	Sterimol/B1: 2.50043	Sterimol/B2: 4.02357	Sterimol/B3: 4.40193
Sterimol/B4: 5.38072	Sterimol/L: 14.4426

Surface and Volume Properties
Accessible surface: 482.186	Positive charged surface: 303.147	Negative charged surface: 179.039	Volume: 249
Hydrophobic surface: 422.41	Hydrophilic surface: 59.776

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.