MMsINC Database Search


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MMsINC code: MMs00141539

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(N2C(=O)C(n3c4cc(C)c(cc4nc3)C)CC2=O)cc1

InChI:

InChI=1/C20H19N3O3/c1-12-8-16-17(9-13(12)2)22(11-21-16)18-10-19(24)23(20(18)25)14-4-6-15(26-3)7-5-14/h4-9,11,18H,10H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4526 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.00532	SlogP: 3.26184	Reactive groups: 0

Topological Properties
Globularity: 0.0675074	Sterimol/B1: 2.44898	Sterimol/B2: 4.06212	Sterimol/B3: 4.35152
Sterimol/B4: 5.98997	Sterimol/L: 18.9509

Surface and Volume Properties
Accessible surface: 602.105	Positive charged surface: 367.386	Negative charged surface: 234.719	Volume: 329.625
Hydrophobic surface: 493.304	Hydrophilic surface: 108.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.