MMsINC Database Search


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MMsINC code: MMs01050394

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-16(2)14-20(21(25)23-13-12-17-8-4-3-5-9-17)24-15-18-10-6-7-11-19(18)22(24)26/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3964 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.10878	SlogP: 3.68237	Reactive groups: 0

Topological Properties
Globularity: 0.0900771	Sterimol/B1: 2.53251	Sterimol/B2: 2.56252	Sterimol/B3: 5.1701
Sterimol/B4: 8.57812	Sterimol/L: 18.2115

Surface and Volume Properties
Accessible surface: 656.159	Positive charged surface: 407.417	Negative charged surface: 248.741	Volume: 362.5
Hydrophobic surface: 559.95	Hydrophilic surface: 96.209

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.