MMsINC Database Search


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MMsINC code: MMs01701377

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H21N3O3/c1-14(24)21-16-7-9-17(10-8-16)22-18-13-19(25)23(20(18)26)12-11-15-5-3-2-4-6-15/h2-10,18,22H,11-13H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0038 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.70481	SlogP: 2.42707	Reactive groups: 0

Topological Properties
Globularity: 0.0354008	Sterimol/B1: 3.18018	Sterimol/B2: 3.25998	Sterimol/B3: 3.75867
Sterimol/B4: 7.71551	Sterimol/L: 19.8095

Surface and Volume Properties
Accessible surface: 630.252	Positive charged surface: 376.669	Negative charged surface: 253.583	Volume: 339.75
Hydrophobic surface: 499.908	Hydrophilic surface: 130.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.