MMsINC Database Search


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MMsINC code: MMs01750326

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1cc(ccc1C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.818 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.03644	SlogP: 3.73336	Reactive groups: 0

Topological Properties
Globularity: 0.0308203	Sterimol/B1: 2.79726	Sterimol/B2: 3.07736	Sterimol/B3: 3.1632
Sterimol/B4: 8.47114	Sterimol/L: 17.7636

Surface and Volume Properties
Accessible surface: 616.317	Positive charged surface: 375.307	Negative charged surface: 241.011	Volume: 333.5
Hydrophobic surface: 544.184	Hydrophilic surface: 72.133

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.