MMsINC Database Search


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MMsINC code: MMs02231886

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

OC1(CCCc2c1cccc2)Cc1ccccc1C(=O)NC

InChI:

InChI=1/C19H21NO2/c1-20-18(21)16-10-4-2-8-15(16)13-19(22)12-6-9-14-7-3-5-11-17(14)19/h2-5,7-8,10-11,22H,6,9,12-13H2,1H3,(H,20,21)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.594 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.03226	SlogP: 3.12424	Reactive groups: 0

Topological Properties
Globularity: 0.0928141	Sterimol/B1: 2.181	Sterimol/B2: 2.94144	Sterimol/B3: 4.46669
Sterimol/B4: 8.38659	Sterimol/L: 13.8649

Surface and Volume Properties
Accessible surface: 529.031	Positive charged surface: 362.211	Negative charged surface: 166.82	Volume: 296.5
Hydrophobic surface: 465.056	Hydrophilic surface: 63.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.