MMsINC Database Search


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MMsINC code: MMs01181033

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(C(C)c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C23H22N2O2/c1-17(18-7-3-2-4-8-18)25(16-21-9-5-6-13-24-21)23(26)20-10-11-22-19(15-20)12-14-27-22/h2-11,13,15,17H,12,14,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.744 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.41706	SlogP: 4.78197	Reactive groups: 0

Topological Properties
Globularity: 0.128481	Sterimol/B1: 2.39742	Sterimol/B2: 5.89308	Sterimol/B3: 6.56307
Sterimol/B4: 6.75078	Sterimol/L: 14.7108

Surface and Volume Properties
Accessible surface: 609.138	Positive charged surface: 389.605	Negative charged surface: 219.533	Volume: 357.25
Hydrophobic surface: 549.124	Hydrophilic surface: 60.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.