MMsINC Database Search


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MMsINC code: MMs01976992

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-17-12-8-15(9-13-17)21(25)22-16-10-6-14(7-11-16)20-23-18-4-2-3-5-19(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)=93.8029 kcal/mol

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

Topological Properties
Globularity: 0.00778989	Sterimol/B1: 2.49417	Sterimol/B2: 3.19168	Sterimol/B3: 3.26112
Sterimol/B4: 4.78785	Sterimol/L: 22.0336

Surface and Volume Properties
Accessible surface: 621.312	Positive charged surface: 370.731	Negative charged surface: 250.581	Volume: 330.5
Hydrophobic surface: 539.518	Hydrophilic surface: 81.794

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.