MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00463604

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCC

InChI:

InChI=1/C18H21N3O2/c1-3-9-20-11-15(22)21-10-8-13-12-6-4-5-7-14(12)19-16(13)18(21,2)17(20)23/h4-7,19H,3,8-11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.418 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.12332	SlogP: 2.33147	Reactive groups: 0

Topological Properties
Globularity: 0.101495	Sterimol/B1: 3.17557	Sterimol/B2: 3.19016	Sterimol/B3: 4.51067
Sterimol/B4: 7.17417	Sterimol/L: 15.6641

Surface and Volume Properties
Accessible surface: 534.071	Positive charged surface: 359.897	Negative charged surface: 169.013	Volume: 303
Hydrophobic surface: 425.606	Hydrophilic surface: 108.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.