MMsINC Database Search


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MMsINC code: MMs02955668

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(CC(Nc1ccc(cc1)C)=C)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-13-8-10-16(11-9-13)18-14(2)12-17(19)15-6-4-3-5-7-15/h3-11,18H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9242 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.19821	SlogP: 4.19362	Reactive groups: 1

Topological Properties
Globularity: 0.116773	Sterimol/B1: 2.29313	Sterimol/B2: 3.52315	Sterimol/B3: 3.72088
Sterimol/B4: 7.69067	Sterimol/L: 14.747

Surface and Volume Properties
Accessible surface: 516.66	Positive charged surface: 294.151	Negative charged surface: 222.509	Volume: 267.5
Hydrophobic surface: 443.481	Hydrophilic surface: 73.179

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.