MMsINC Database Search


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MMsINC code: MMs02898465

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc(O)c(cc1)CNc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H21NO2/c1-12(2)13-4-7-15(8-5-13)18-11-14-6-9-16(20-3)10-17(14)19/h4-10,12,18-19H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6056 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.14203	SlogP: 4.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0499723	Sterimol/B1: 2.35712	Sterimol/B2: 2.86134	Sterimol/B3: 4.41796
Sterimol/B4: 5.77772	Sterimol/L: 18.3314

Surface and Volume Properties
Accessible surface: 545.378	Positive charged surface: 377.118	Negative charged surface: 168.26	Volume: 283.125
Hydrophobic surface: 436.163	Hydrophilic surface: 109.215

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.