MMsINC Database Search


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MMsINC code: MMs02285344

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1cc2c3c(cccc3)c(cc2cc1)C(O)CN(C)C

InChI:

InChI=1/C19H21NO2/c1-20(2)12-19(21)18-10-13-8-9-14(22-3)11-17(13)15-6-4-5-7-16(15)18/h4-11,19,21H,12H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.79 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.85993	SlogP: 3.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0474894	Sterimol/B1: 2.23174	Sterimol/B2: 2.65247	Sterimol/B3: 4.81911
Sterimol/B4: 8.01089	Sterimol/L: 16.465

Surface and Volume Properties
Accessible surface: 540.57	Positive charged surface: 372.786	Negative charged surface: 148.067	Volume: 301.75
Hydrophobic surface: 491.994	Hydrophilic surface: 48.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02285345
NCID-ZINC01644102