MMsINC Database Search


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MMsINC code: MMs00791806

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1ccncc1)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19N3O3/c1-12(2)13-3-5-15(6-4-13)22-11-16(21)23-20-17(18)14-7-9-19-10-8-14/h3-10,12H,11H2,1-2H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.541 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.25127	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.016063	Sterimol/B1: 2.37407	Sterimol/B2: 3.33543	Sterimol/B3: 4.87388
Sterimol/B4: 5.17134	Sterimol/L: 20.0136

Surface and Volume Properties
Accessible surface: 599.975	Positive charged surface: 405.933	Negative charged surface: 194.042	Volume: 305.25
Hydrophobic surface: 428.04	Hydrophilic surface: 171.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.