MMsINC Database Search


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MMsINC code: MMs01380324

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccc(cc2)C(C)C)C)C(=O)NC1(C)C

InChI:

InChI=1/C18H25N3O3/c1-12(2)14-8-6-13(7-9-14)10-20(5)15(22)11-21-16(23)18(3,4)19-17(21)24/h6-9,12H,10-11H2,1-5H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9622 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.02775	SlogP: 2.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0833047	Sterimol/B1: 3.1592	Sterimol/B2: 3.41978	Sterimol/B3: 4.0183
Sterimol/B4: 6.86431	Sterimol/L: 16.4281

Surface and Volume Properties
Accessible surface: 605.729	Positive charged surface: 413.276	Negative charged surface: 192.453	Volume: 332.125
Hydrophobic surface: 409.777	Hydrophilic surface: 195.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.