MMsINC Database Search


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MMsINC code: MMs00751963

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1c2c(n(c1)CC=C)cccc2

InChI:

InChI=1/C21H17N3O2/c1-2-12-23-14-15(17-10-6-7-11-19(17)23)13-18-20(25)24(21(26)22-18)16-8-4-3-5-9-16/h2-11,13-14H,1,12H2,(H,22,26)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2535 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.87776	SlogP: 4.191	Reactive groups: 0

Topological Properties
Globularity: 0.0273148	Sterimol/B1: 2.10257	Sterimol/B2: 2.42989	Sterimol/B3: 4.16007
Sterimol/B4: 9.40554	Sterimol/L: 17.7581

Surface and Volume Properties
Accessible surface: 595.765	Positive charged surface: 310.729	Negative charged surface: 279.026	Volume: 328.25
Hydrophobic surface: 441.665	Hydrophilic surface: 154.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.