MMsINC Database Search


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MMsINC code: MMs00860191

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1ccccc1CC)CC

InChI:

InChI=1/C23H24N2O4/c1-4-15-9-7-8-10-19(15)25-21-17-13-16(22(26)28-5-2)11-12-20(17)24-14-18(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)=111.922 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.68731	SlogP: 4.89417	Reactive groups: 0

Topological Properties
Globularity: 0.0990642	Sterimol/B1: 2.48794	Sterimol/B2: 2.68425	Sterimol/B3: 7.20119
Sterimol/B4: 9.45235	Sterimol/L: 19.3085

Surface and Volume Properties
Accessible surface: 688.633	Positive charged surface: 466.655	Negative charged surface: 219.388	Volume: 384.5
Hydrophobic surface: 538.445	Hydrophilic surface: 150.188

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.