MMsINC Database Search


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MMsINC code: MMs00230708

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.774 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.80317	SlogP: 4.81847	Reactive groups: 0

Topological Properties
Globularity: 0.07658	Sterimol/B1: 3.20805	Sterimol/B2: 3.86619	Sterimol/B3: 4.52403
Sterimol/B4: 6.15988	Sterimol/L: 16.5726

Surface and Volume Properties
Accessible surface: 576.071	Positive charged surface: 311.728	Negative charged surface: 253.534	Volume: 318
Hydrophobic surface: 542.095	Hydrophilic surface: 33.976

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.