MMsINC Database Search


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MMsINC code: MMs00108439

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N2O/c1-24(2)20-15-13-19(14-16-20)22(25)23-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.552 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.99422	SlogP: 4.3675	Reactive groups: 0

Topological Properties
Globularity: 0.103275	Sterimol/B1: 3.26637	Sterimol/B2: 5.11224	Sterimol/B3: 5.11748
Sterimol/B4: 6.33445	Sterimol/L: 15.9548

Surface and Volume Properties
Accessible surface: 616.583	Positive charged surface: 384.747	Negative charged surface: 231.836	Volume: 344.375
Hydrophobic surface: 587.532	Hydrophilic surface: 29.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.