MMsINC Database Search


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MMsINC code: MMs00614066

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7496 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.51061	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0127345	Sterimol/B1: 2.22541	Sterimol/B2: 3.06931	Sterimol/B3: 3.42538
Sterimol/B4: 9.07951	Sterimol/L: 18.4005

Surface and Volume Properties
Accessible surface: 618.338	Positive charged surface: 369.893	Negative charged surface: 248.444	Volume: 330.125
Hydrophobic surface: 534.794	Hydrophilic surface: 83.544

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.