MMsINC Database Search


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MMsINC code: MMs02754126

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CC1

InChI:

InChI=1/C22H22N2O2/c1-14(2)26-17-11-7-15(8-12-17)21-13-19(22(25)23-16-9-10-16)18-5-3-4-6-20(18)24-21/h3-8,11-14,16H,9-10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.489 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.77191	SlogP: 4.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0255019	Sterimol/B1: 2.45858	Sterimol/B2: 4.10991	Sterimol/B3: 6.48699
Sterimol/B4: 6.93122	Sterimol/L: 16.8504

Surface and Volume Properties
Accessible surface: 651.479	Positive charged surface: 386.508	Negative charged surface: 252.767	Volume: 351.75
Hydrophobic surface: 506.737	Hydrophilic surface: 144.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.