MMsINC Database Search


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MMsINC code: MMs01797443

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C20H21N3O4/c1-26-14-7-8-17-16(11-14)13(12-22-17)9-10-21-20(25)23-18-6-4-3-5-15(18)19(24)27-2/h3-8,11-12,22H,9-10H2,1-2H3,(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5615 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.97957	SlogP: 3.32727	Reactive groups: 0

Topological Properties
Globularity: 0.052382	Sterimol/B1: 2.30808	Sterimol/B2: 2.84762	Sterimol/B3: 5.11615
Sterimol/B4: 7.60647	Sterimol/L: 18.9441

Surface and Volume Properties
Accessible surface: 665.763	Positive charged surface: 464.072	Negative charged surface: 196.548	Volume: 347.75
Hydrophobic surface: 521.929	Hydrophilic surface: 143.834

Pharmacophoric Properties
Hydrogen bond donors: 3	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.