MMsINC Database Search


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MMsINC code: MMs00341298

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C20H21N3O3/c1-13(24)23-16-5-3-14(4-6-16)20(25)21-10-9-15-12-22-19-8-7-17(26-2)11-18(15)19/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7961 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.91011	SlogP: 3.10737	Reactive groups: 0

Topological Properties
Globularity: 0.042763	Sterimol/B1: 2.27862	Sterimol/B2: 5.34983	Sterimol/B3: 5.68796
Sterimol/B4: 5.78124	Sterimol/L: 19.8457

Surface and Volume Properties
Accessible surface: 650.565	Positive charged surface: 418.447	Negative charged surface: 227.107	Volume: 340.125
Hydrophobic surface: 497.224	Hydrophilic surface: 153.341

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.