MMsINC Database Search


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MMsINC code: MMs01640386

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCCC)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H25N3O3/c1-5-10-19-15(22)11-21-16(23)18(4,20-17(21)24)14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4421 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.33551	SlogP: 2.4147	Reactive groups: 0

Topological Properties
Globularity: 0.0513118	Sterimol/B1: 3.21128	Sterimol/B2: 3.57426	Sterimol/B3: 4.87043
Sterimol/B4: 5.28588	Sterimol/L: 19.8069

Surface and Volume Properties
Accessible surface: 614.12	Positive charged surface: 412.087	Negative charged surface: 202.033	Volume: 329.75
Hydrophobic surface: 408.149	Hydrophilic surface: 205.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.