MMsINC Database Search


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MMsINC code: MMs01268306

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)c2cc(n(C)c2C)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C19H21N3O3/c1-12-9-15(13(2)21(12)3)17(23)11-22-18(24)16(20-19(22)25)10-14-7-5-4-6-8-14/h4-9,16H,10-11H2,1-3H3,(H,20,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.887 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.92712	SlogP: 2.34691	Reactive groups: 0

Topological Properties
Globularity: 0.0457821	Sterimol/B1: 2.37405	Sterimol/B2: 3.75882	Sterimol/B3: 4.20112
Sterimol/B4: 5.98891	Sterimol/L: 18.6925

Surface and Volume Properties
Accessible surface: 603.433	Positive charged surface: 375.796	Negative charged surface: 227.637	Volume: 328.625
Hydrophobic surface: 472.489	Hydrophilic surface: 130.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.