MMsINC Database Search


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MMsINC code: MMs01179019

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)N(Cc1cc2c(nc1)cccc2)C1CC1

InChI:

InChI=1/C23H22N2O3/c26-23(18-6-9-21-22(13-18)28-11-3-10-27-21)25(19-7-8-19)15-16-12-17-4-1-2-5-20(17)24-14-16/h1-2,4-6,9,12-14,19H,3,7-8,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.549 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.78521	SlogP: 4.4673	Reactive groups: 0

Topological Properties
Globularity: 0.0608493	Sterimol/B1: 2.31444	Sterimol/B2: 2.49825	Sterimol/B3: 4.99006
Sterimol/B4: 9.53326	Sterimol/L: 17.4771

Surface and Volume Properties
Accessible surface: 625.74	Positive charged surface: 411.259	Negative charged surface: 210.122	Volume: 362.125
Hydrophobic surface: 521.68	Hydrophilic surface: 104.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.