MMsINC Database Search


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

MMsINC code: MMs02798479

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C18H21N3O2/c1-23-16-7-5-6-15(12-16)20-17-9-8-14(13-19-17)18(22)21-10-3-2-4-11-21/h5-9,12-13H,2-4,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.76 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.90299	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0406885	Sterimol/B1: 2.53445	Sterimol/B2: 3.32113	Sterimol/B3: 3.35332
Sterimol/B4: 7.01913	Sterimol/L: 16.8148

Surface and Volume Properties
Accessible surface: 571.76	Positive charged surface: 422.141	Negative charged surface: 149.619	Volume: 306
Hydrophobic surface: 499.5	Hydrophilic surface: 72.26

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.