MMsINC Database Search


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MMsINC code: MMs02039079

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O3/c24-20(14-5-6-17-18(11-14)26-12-25-17)23-9-7-13(8-10-23)19-21-15-3-1-2-4-16(15)22-19/h1-6,11,13H,7-10,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1065 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.88795	SlogP: 3.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0832815	Sterimol/B1: 3.05812	Sterimol/B2: 3.98681	Sterimol/B3: 5.07989
Sterimol/B4: 5.7006	Sterimol/L: 18.182

Surface and Volume Properties
Accessible surface: 596.324	Positive charged surface: 390.853	Negative charged surface: 205.471	Volume: 323.125
Hydrophobic surface: 468.89	Hydrophilic surface: 127.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.