MMsINC Database Search


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MMsINC code: MMs00999399

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1c2c(N(c3c1cccc3)CC(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C21H17N3O2/c1-14-10-11-22-19(12-14)23-20(25)13-24-17-8-4-2-6-15(17)21(26)16-7-3-5-9-18(16)24/h2-12H,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.408 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.08693	SlogP: 3.71122	Reactive groups: 0

Topological Properties
Globularity: 0.078032	Sterimol/B1: 3.3083	Sterimol/B2: 4.87923	Sterimol/B3: 5.91912
Sterimol/B4: 6.32334	Sterimol/L: 16.2854

Surface and Volume Properties
Accessible surface: 592.556	Positive charged surface: 361.5	Negative charged surface: 231.056	Volume: 327.875
Hydrophobic surface: 502.28	Hydrophilic surface: 90.276

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.