MMsINC Database Search


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MMsINC code: MMs00314929

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NN

InChI:

InChI=1/C17H19N3O3/c18-20-16(21)15(11-13-7-3-1-4-8-13)19-17(22)23-12-14-9-5-2-6-10-14/h1-10,15H,11-12,18H2,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.301 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.69569	SlogP: 1.78037	Reactive groups: 0

Topological Properties
Globularity: 0.0651365	Sterimol/B1: 2.52598	Sterimol/B2: 3.33194	Sterimol/B3: 3.62187
Sterimol/B4: 10.2894	Sterimol/L: 14.9253

Surface and Volume Properties
Accessible surface: 599.821	Positive charged surface: 349.092	Negative charged surface: 250.729	Volume: 304.375
Hydrophobic surface: 429.887	Hydrophilic surface: 169.934

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.