MMsINC Database Search


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MMsINC code: MMs00660566

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H17N3O3/c1-23-20(26)17(19(25)22-21(23)27)11-15-13-24(12-14-7-3-2-4-8-14)18-10-6-5-9-16(15)18/h2-11,13H,12H2,1H3,(H,22,25,27)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2139 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.65692	SlogP: 3.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0954826	Sterimol/B1: 2.95568	Sterimol/B2: 4.77345	Sterimol/B3: 4.82541
Sterimol/B4: 7.34195	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 593.443	Positive charged surface: 352.844	Negative charged surface: 236.324	Volume: 335.5
Hydrophobic surface: 445.759	Hydrophilic surface: 147.684

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.