MMsINC Database Search


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MMsINC code: MMs03243135

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)(C(O)(C)c1ccccc1)C=C)CC

InChI:

InChI=1/C19H21N3O2/c1-4-19(24-5-2,18(3,23)15-11-7-6-8-12-15)22-17-14-10-9-13-16(17)20-21-22/h4,6-14,23H,1,5H2,2-3H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.31 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.96528	SlogP: 3.8373	Reactive groups: 0

Topological Properties
Globularity: 0.248473	Sterimol/B1: 2.2547	Sterimol/B2: 3.62463	Sterimol/B3: 5.48597
Sterimol/B4: 8.26663	Sterimol/L: 13.8257

Surface and Volume Properties
Accessible surface: 543.618	Positive charged surface: 312.316	Negative charged surface: 231.302	Volume: 319.25
Hydrophobic surface: 423.217	Hydrophilic surface: 120.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.