MMsINC Database Search


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MMsINC code: MMs01031709

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1c2c(cc(cc2)CC)C(=O)C=C1C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C23H24N2O4/c1-3-16-8-9-20-17(14-16)19(26)15-22(29-20)23(27)25-12-10-24(11-13-25)18-6-4-5-7-21(18)28-2/h4-9,14-15H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.608 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.75728	SlogP: 3.06537	Reactive groups: 1

Topological Properties
Globularity: 0.0814427	Sterimol/B1: 3.41905	Sterimol/B2: 4.00836	Sterimol/B3: 5.16359
Sterimol/B4: 6.70722	Sterimol/L: 18.8174

Surface and Volume Properties
Accessible surface: 678.669	Positive charged surface: 462.959	Negative charged surface: 215.71	Volume: 378.625
Hydrophobic surface: 562.355	Hydrophilic surface: 116.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.