MMsINC Database Search


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MMsINC code: MMs00538518

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc2c([nH]c(C)c2CCN2C(=O)C3C(CCCC3)C2=O)cc1

InChI:

InChI=1/C20H24N2O3/c1-12-14(17-11-13(25-2)7-8-18(17)21-12)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h7-8,11,15-16,21H,3-6,9-10H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5201 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.77209	SlogP: 3.20259	Reactive groups: 0

Topological Properties
Globularity: 0.0400299	Sterimol/B1: 2.18402	Sterimol/B2: 3.1607	Sterimol/B3: 3.46584
Sterimol/B4: 9.49525	Sterimol/L: 16.4234

Surface and Volume Properties
Accessible surface: 592.454	Positive charged surface: 418.307	Negative charged surface: 169.152	Volume: 334.125
Hydrophobic surface: 501.897	Hydrophilic surface: 90.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.