MMsINC Database Search


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MMsINC code: MMs00793877

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCCCC)-c1cc(ccc1)C

InChI:

InChI=1/C20H21N3O2/c1-3-4-12-21-19(24)16-10-5-6-11-17(16)20-22-18(23-25-20)15-9-7-8-14(2)13-15/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5549 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.70182	SlogP: 4.24192	Reactive groups: 0

Topological Properties
Globularity: 0.0209883	Sterimol/B1: 2.48425	Sterimol/B2: 2.53868	Sterimol/B3: 4.15755
Sterimol/B4: 10.4742	Sterimol/L: 17.8122

Surface and Volume Properties
Accessible surface: 641.151	Positive charged surface: 402.301	Negative charged surface: 238.85	Volume: 336.5
Hydrophobic surface: 537.775	Hydrophilic surface: 103.376

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.