MMsINC Database Search


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MMsINC code: MMs01698899

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C24H22N2O/c1-16-17(2)25-22-14-13-20(15-21(16)22)24(27)26-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,23,25H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8211 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.83057	SlogP: 5.39964	Reactive groups: 0

Topological Properties
Globularity: 0.0939732	Sterimol/B1: 2.56228	Sterimol/B2: 4.42551	Sterimol/B3: 6.14634
Sterimol/B4: 6.70491	Sterimol/L: 16.8588

Surface and Volume Properties
Accessible surface: 648.453	Positive charged surface: 359.072	Negative charged surface: 283.576	Volume: 363.125
Hydrophobic surface: 589.737	Hydrophilic surface: 58.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.