MMsINC Database Search


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MMsINC code: MMs02799237

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cnc(NC(=O)CCC)cc1C

InChI:

InChI=1/C18H21N3O3/c1-4-6-17(22)21-16-9-12(2)15(11-19-16)20-18(23)13-7-5-8-14(10-13)24-3/h5,7-11H,4,6H2,1-3H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2842 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.54528	SlogP: 3.38952	Reactive groups: 0

Topological Properties
Globularity: 0.0122912	Sterimol/B1: 2.59772	Sterimol/B2: 2.77141	Sterimol/B3: 2.99625
Sterimol/B4: 7.20426	Sterimol/L: 20.0956

Surface and Volume Properties
Accessible surface: 612.858	Positive charged surface: 427.145	Negative charged surface: 185.714	Volume: 319.875
Hydrophobic surface: 489.141	Hydrophilic surface: 123.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.