MMsINC Database Search


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MMsINC code: MMs00789503

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCCC(=O)Nc1cc(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-14-9-11-16(12-10-14)20-22-19(25-23-20)8-4-7-18(24)21-17-6-3-5-15(2)13-17/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5928 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.24672	SlogP: 4.31481	Reactive groups: 0

Topological Properties
Globularity: 0.041901	Sterimol/B1: 2.43839	Sterimol/B2: 3.28935	Sterimol/B3: 4.66558
Sterimol/B4: 6.95561	Sterimol/L: 21.5874

Surface and Volume Properties
Accessible surface: 651.108	Positive charged surface: 401.246	Negative charged surface: 249.862	Volume: 336.875
Hydrophobic surface: 559.428	Hydrophilic surface: 91.68

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.