MMsINC Database Search


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MMsINC code: MMs02683066

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C22H22N2O/c1-24(2)20-15-9-14-19(16-20)22(25)23-21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/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)=96.3474 kcal/mol

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

Topological Properties
Globularity: 0.115286	Sterimol/B1: 4.19954	Sterimol/B2: 4.50018	Sterimol/B3: 4.73909
Sterimol/B4: 6.3301	Sterimol/L: 16.0986

Surface and Volume Properties
Accessible surface: 620.997	Positive charged surface: 385.338	Negative charged surface: 235.659	Volume: 345
Hydrophobic surface: 589.969	Hydrophilic surface: 31.028

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.