MMsINC Database Search


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MMsINC code: MMs01049787

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-24-14-9-7-12(8-10-14)15-11-16(22)20-18(19-15)21-17(23)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H2,19,20,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7573 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.09066	SlogP: 2.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0469696	Sterimol/B1: 2.18864	Sterimol/B2: 2.49117	Sterimol/B3: 4.14187
Sterimol/B4: 9.848	Sterimol/L: 15.8612

Surface and Volume Properties
Accessible surface: 581.843	Positive charged surface: 359.15	Negative charged surface: 222.693	Volume: 302.75
Hydrophobic surface: 446.521	Hydrophilic surface: 135.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.