MMsINC Database Search


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MMsINC code: MMs02990650

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)Cc2ccccc2)c(c1)C

InChI:

InChI=1/C16H17NO2/c1-11-8-14(18)9-12(2)16(11)17-15(19)10-13-6-4-3-5-7-13/h3-9,18H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5562 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.37533	SlogP: 3.19021	Reactive groups: 0

Topological Properties
Globularity: 0.113827	Sterimol/B1: 2.12454	Sterimol/B2: 3.31667	Sterimol/B3: 4.14807
Sterimol/B4: 7.23864	Sterimol/L: 14.5926

Surface and Volume Properties
Accessible surface: 496.308	Positive charged surface: 304.113	Negative charged surface: 192.194	Volume: 259.125
Hydrophobic surface: 414.676	Hydrophilic surface: 81.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.