MMsINC Database Search


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MMsINC code: MMs00689118

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(c2cc(cc(c2)C)C)C(=O)NC(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17N3O3/c1-12-7-13(2)9-15(8-12)24-20(26)17(19(25)23-21(24)27)10-14-11-22-18-6-4-3-5-16(14)18/h3-11,22H,1-2H3,(H,23,25,27)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4804 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.76671	SlogP: 3.45114	Reactive groups: 0

Topological Properties
Globularity: 0.0619046	Sterimol/B1: 2.257	Sterimol/B2: 3.43681	Sterimol/B3: 4.95663
Sterimol/B4: 6.86753	Sterimol/L: 17.8583

Surface and Volume Properties
Accessible surface: 611.34	Positive charged surface: 348.326	Negative charged surface: 258.501	Volume: 334.25
Hydrophobic surface: 448.653	Hydrophilic surface: 162.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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.