MMsINC Database Search


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MMsINC code: MMs01036188

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C)C(N=C1c1ccccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4616 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.18071	SlogP: 3.00112	Reactive groups: 0

Topological Properties
Globularity: 0.0717633	Sterimol/B1: 2.863	Sterimol/B2: 3.12634	Sterimol/B3: 4.78118
Sterimol/B4: 7.43739	Sterimol/L: 17.6235

Surface and Volume Properties
Accessible surface: 615.428	Positive charged surface: 369.791	Negative charged surface: 245.637	Volume: 335.375
Hydrophobic surface: 512.044	Hydrophilic surface: 103.384

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.