MMsINC Database Search


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MMsINC code: MMs02561893

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1cc2c(nc(cc2Nc2ccc(cc2)C(OCCC)=O)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-4-12-27-22(25)16-6-8-17(9-7-16)24-21-13-15(3)23-20-11-10-18(26-5-2)14-19(20)21/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.005 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.19543	SlogP: 5.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0181296	Sterimol/B1: 2.77883	Sterimol/B2: 3.70028	Sterimol/B3: 4.2127
Sterimol/B4: 7.79942	Sterimol/L: 21.5411

Surface and Volume Properties
Accessible surface: 687.371	Positive charged surface: 454.904	Negative charged surface: 227.169	Volume: 365.75
Hydrophobic surface: 568.827	Hydrophilic surface: 118.544

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.