MMsINC Database Search


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MMsINC code: MMs01366164

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)N(C(c2ccccc2)c2ccccc2)C)C(=O)N(C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9122 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.53088	SlogP: 2.2239	Reactive groups: 0

Topological Properties
Globularity: 0.136387	Sterimol/B1: 2.76715	Sterimol/B2: 3.09417	Sterimol/B3: 5.08398
Sterimol/B4: 7.44144	Sterimol/L: 16.2335

Surface and Volume Properties
Accessible surface: 602.212	Positive charged surface: 400.486	Negative charged surface: 201.726	Volume: 338.5
Hydrophobic surface: 496.577	Hydrophilic surface: 105.635

Pharmacophoric Properties
Hydrogen bond donors: 0	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.