MMsINC Database Search


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MMsINC code: MMs00465981

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O=C(NC(CCCC)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23NO/c1-2-3-16-21(18-11-5-4-6-12-18)23-22(24)20-15-9-13-17-10-7-8-14-19(17)20/h4-15,21H,2-3,16H2,1H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2525 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -6.73621	SlogP: 5.5966	Reactive groups: 0

Topological Properties
Globularity: 0.134826	Sterimol/B1: 2.36513	Sterimol/B2: 2.90132	Sterimol/B3: 4.93903
Sterimol/B4: 9.43447	Sterimol/L: 15.7719

Surface and Volume Properties
Accessible surface: 593.024	Positive charged surface: 350.165	Negative charged surface: 232.768	Volume: 336.125
Hydrophobic surface: 556.657	Hydrophilic surface: 36.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.