MMsINC Database Search


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MMsINC code: MMs00724328

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23NO/c1-17(14-15-18-8-3-2-4-9-18)23-22(24)16-20-12-7-11-19-10-5-6-13-21(19)20/h2-13,17H,14-16H2,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8604 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.82871	SlogP: 4.51974	Reactive groups: 0

Topological Properties
Globularity: 0.0576054	Sterimol/B1: 2.00955	Sterimol/B2: 2.87274	Sterimol/B3: 4.76501
Sterimol/B4: 7.97233	Sterimol/L: 18.5752

Surface and Volume Properties
Accessible surface: 616.708	Positive charged surface: 363.582	Negative charged surface: 244.062	Volume: 336.125
Hydrophobic surface: 568.502	Hydrophilic surface: 48.206

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.