MMsINC Database Search


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MMsINC code: MMs00406220

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C23H22N2O2/c1-16(13-14-17-7-3-2-4-8-17)24-21(26)15-25-20-12-6-10-18-9-5-11-19(22(18)20)23(25)27/h2-12,16H,13-15H2,1H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8842 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.01218	SlogP: 3.93747	Reactive groups: 0

Topological Properties
Globularity: 0.0534384	Sterimol/B1: 2.0632	Sterimol/B2: 2.50613	Sterimol/B3: 5.15185
Sterimol/B4: 7.8433	Sterimol/L: 19.5901

Surface and Volume Properties
Accessible surface: 649.174	Positive charged surface: 375.202	Negative charged surface: 263.43	Volume: 359.625
Hydrophobic surface: 554.267	Hydrophilic surface: 94.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.