MMsINC Database Search


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MMsINC code: MMs01640352

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C18H25N3O3/c1-11(2)13-6-8-14(9-7-13)18(5)16(23)21(17(24)20-18)10-15(22)19-12(3)4/h6-9,11-12H,10H2,1-5H3,(H,19,22)(H,20,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7175 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.46095	SlogP: 2.4131	Reactive groups: 0

Topological Properties
Globularity: 0.097017	Sterimol/B1: 2.28482	Sterimol/B2: 3.39162	Sterimol/B3: 4.20421
Sterimol/B4: 9.09704	Sterimol/L: 15.9204

Surface and Volume Properties
Accessible surface: 608.578	Positive charged surface: 403.958	Negative charged surface: 204.62	Volume: 330.75
Hydrophobic surface: 390.23	Hydrophilic surface: 218.348

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.