MMsINC Database Search


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MMsINC code: MMs02637640

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1c2c(cccc2)c(cc1)C1NC(=O)NC(C)=C1C(=O)N

InChI:

InChI=1/C17H17N3O3/c1-9-14(16(18)21)15(20-17(22)19-9)12-7-8-13(23-2)11-6-4-3-5-10(11)12/h3-8,15H,1-2H3,(H2,18,21)(H2,19,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9175 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.31621	SlogP: 2.0571	Reactive groups: 0

Topological Properties
Globularity: 0.20144	Sterimol/B1: 2.45636	Sterimol/B2: 4.64031	Sterimol/B3: 5.54449
Sterimol/B4: 5.55267	Sterimol/L: 13.3144

Surface and Volume Properties
Accessible surface: 512.958	Positive charged surface: 328.227	Negative charged surface: 177.929	Volume: 286.5
Hydrophobic surface: 345.503	Hydrophilic surface: 167.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.