MMsINC Database Search


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MMsINC code: MMs00860201

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C23H24N2O4/c1-4-15-7-10-17(11-8-15)25-21-18-13-16(22(26)28-5-2)9-12-20(18)24-14-19(21)23(27)29-6-3/h7-14H,4-6H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.527 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -6.00076	SlogP: 4.89417	Reactive groups: 0

Topological Properties
Globularity: 0.0705583	Sterimol/B1: 2.4369	Sterimol/B2: 2.63696	Sterimol/B3: 5.22297
Sterimol/B4: 10.7739	Sterimol/L: 18.8174

Surface and Volume Properties
Accessible surface: 712.784	Positive charged surface: 487.814	Negative charged surface: 221.905	Volume: 385.5
Hydrophobic surface: 544.956	Hydrophilic surface: 167.828

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.