MMsINC Database Search


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MMsINC code: MMs02864750

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OC(Cc1ccccc1)(Cc1ncccc1)C(C)C

InChI:

InChI=1/C17H21NO/c1-14(2)17(19,12-15-8-4-3-5-9-15)13-16-10-6-7-11-18-16/h3-11,14,19H,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.505 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -2.67227	SlogP: 3.25384	Reactive groups: 0

Topological Properties
Globularity: 0.143209	Sterimol/B1: 2.19664	Sterimol/B2: 3.83268	Sterimol/B3: 3.92102
Sterimol/B4: 6.59756	Sterimol/L: 14.1161

Surface and Volume Properties
Accessible surface: 471.675	Positive charged surface: 304.367	Negative charged surface: 167.308	Volume: 270.875
Hydrophobic surface: 422.199	Hydrophilic surface: 49.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.