MMsINC Database Search


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MMsINC code: MMs03418019

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)C1C(N(C(=O)NCc2ccncc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-24-16-15(11-13-5-3-2-4-6-13)21(17(16)22)18(23)20-12-14-7-9-19-10-8-14/h2-10,15-16H,11-12H2,1H3,(H,20,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.216 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.51626	SlogP: 2.02607	Reactive groups: 0

Topological Properties
Globularity: 0.0776342	Sterimol/B1: 2.10459	Sterimol/B2: 3.39193	Sterimol/B3: 3.97256
Sterimol/B4: 10.9262	Sterimol/L: 15.1804

Surface and Volume Properties
Accessible surface: 588.603	Positive charged surface: 395.108	Negative charged surface: 170.818	Volume: 313.625
Hydrophobic surface: 494.63	Hydrophilic surface: 93.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.