MMsINC Database Search


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MMsINC code: MMs02680543

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)Cn2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C19H21N3O2/c1-4-24-16-7-5-15(6-8-16)21-19(23)11-22-12-20-17-9-13(2)14(3)10-18(17)22/h5-10,12H,4,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2125 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.02045	SlogP: 3.95694	Reactive groups: 0

Topological Properties
Globularity: 0.0705625	Sterimol/B1: 2.92019	Sterimol/B2: 3.15508	Sterimol/B3: 4.91697
Sterimol/B4: 6.9212	Sterimol/L: 18.7264

Surface and Volume Properties
Accessible surface: 610.492	Positive charged surface: 404.944	Negative charged surface: 205.548	Volume: 322.5
Hydrophobic surface: 515.312	Hydrophilic surface: 95.18

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