MMsINC Database Search


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MMsINC code: MMs01701302

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C1N(C(=O)CC1Nc1cc(NC(=O)C)ccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H19N3O4/c1-12(24)14-5-3-8-17(9-14)23-19(26)11-18(20(23)27)22-16-7-4-6-15(10-16)21-13(2)25/h3-10,18,22H,11H2,1-2H3,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.794 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.01157	SlogP: 2.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0639564	Sterimol/B1: 2.2919	Sterimol/B2: 3.61637	Sterimol/B3: 4.6298
Sterimol/B4: 9.07922	Sterimol/L: 17.921

Surface and Volume Properties
Accessible surface: 631.565	Positive charged surface: 356.357	Negative charged surface: 275.208	Volume: 341.5
Hydrophobic surface: 458.343	Hydrophilic surface: 173.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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.