MMsINC Database Search


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MMsINC code: MMs02817563

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NCCc1c2c(n(C)c1-c1ccccc1)cccc2)C1CCC1

InChI:

InChI=1/C22H24N2O/c1-24-20-13-6-5-12-18(20)19(21(24)16-8-3-2-4-9-16)14-15-23-22(25)17-10-7-11-17/h2-6,8-9,12-13,17H,7,10-11,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.036 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.99565	SlogP: 4.66327	Reactive groups: 0

Topological Properties
Globularity: 0.0812039	Sterimol/B1: 2.77376	Sterimol/B2: 4.36003	Sterimol/B3: 6.73988
Sterimol/B4: 7.11284	Sterimol/L: 15.3403

Surface and Volume Properties
Accessible surface: 624.826	Positive charged surface: 280.96	Negative charged surface: 168.781	Volume: 349.375
Hydrophobic surface: 582.27	Hydrophilic surface: 42.556

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.