MMsINC Database Search


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MMsINC code: MMs02675851

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(c1ccccc1C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H17NO/c1-12-6-4-5-7-15(12)16(18)13-8-10-14(11-9-13)17(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.97 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.85902	SlogP: 3.29202	Reactive groups: 0

Topological Properties
Globularity: 0.117301	Sterimol/B1: 2.3155	Sterimol/B2: 4.0342	Sterimol/B3: 4.40768
Sterimol/B4: 6.10697	Sterimol/L: 14.37

Surface and Volume Properties
Accessible surface: 480.307	Positive charged surface: 317.638	Negative charged surface: 162.669	Volume: 252.375
Hydrophobic surface: 449.771	Hydrophilic surface: 30.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.