MMsINC Database Search


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MMsINC code: MMs00875082

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cccc(C)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-13-7-9-16(10-8-13)20-22-19(25-23-20)12-11-18(24)21-17-6-4-5-14(2)15(17)3/h4-10H,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3834 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.20542	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0236885	Sterimol/B1: 2.89607	Sterimol/B2: 2.90725	Sterimol/B3: 3.65508
Sterimol/B4: 5.72969	Sterimol/L: 21.1374

Surface and Volume Properties
Accessible surface: 634.553	Positive charged surface: 380.14	Negative charged surface: 254.413	Volume: 331.375
Hydrophobic surface: 554.332	Hydrophilic surface: 80.221

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.