MMsINC Database Search


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MMsINC code: MMs02842195

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1c(OC)c2C=3C(=CC(=O)C(NC)=CC=3)C(N)CCc2cc1OC

InChI:

InChI=1/C20H24N2O4/c1-22-15-8-6-12-13(10-16(15)23)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.038 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.4359	SlogP: 1.98167	Reactive groups: 1

Topological Properties
Globularity: 0.140649	Sterimol/B1: 2.46232	Sterimol/B2: 4.13896	Sterimol/B3: 5.32489
Sterimol/B4: 7.19309	Sterimol/L: 16.1348

Surface and Volume Properties
Accessible surface: 580.252	Positive charged surface: 487.03	Negative charged surface: 93.222	Volume: 339.625
Hydrophobic surface: 477.089	Hydrophilic surface: 103.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.