MMsINC Database Search


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MMsINC code: MMs00288014

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O=C(N1CCc2c1cccc2)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO/c24-22(23-15-14-20-8-4-5-9-21(20)23)16-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.362 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.9206	SlogP: 4.48534	Reactive groups: 0

Topological Properties
Globularity: 0.0569385	Sterimol/B1: 3.62295	Sterimol/B2: 3.63331	Sterimol/B3: 4.20776
Sterimol/B4: 5.00107	Sterimol/L: 18.7978

Surface and Volume Properties
Accessible surface: 588.258	Positive charged surface: 324.367	Negative charged surface: 252.82	Volume: 321.125
Hydrophobic surface: 559.441	Hydrophilic surface: 28.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.