MMsINC Database Search


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MMsINC code: MMs00909234

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NC(CCc1ccccc1)C)c(ncc2)C

InChI:

InChI=1/C20H21N3O2/c1-13(8-9-15-6-4-3-5-7-15)22-19(24)17-12-16-14(2)21-11-10-18(16)23-20(17)25/h3-7,10-13H,8-9H2,1-2H3,(H,22,24)(H,23,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.183 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.81095	SlogP: 2.86299	Reactive groups: 0

Topological Properties
Globularity: 0.0669749	Sterimol/B1: 2.2726	Sterimol/B2: 3.93012	Sterimol/B3: 5.59538
Sterimol/B4: 6.13065	Sterimol/L: 17.4883

Surface and Volume Properties
Accessible surface: 603.401	Positive charged surface: 387.43	Negative charged surface: 215.971	Volume: 335
Hydrophobic surface: 486.95	Hydrophilic surface: 116.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.