MMsINC Database Search


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

MMsINC code: MMs00072821

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(15-23-17-7-2-1-3-8-17)21-12-10-20(11-13-21)14-16-6-4-5-9-19-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.671 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.21125	SlogP: 2.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0391883	Sterimol/B1: 3.15508	Sterimol/B2: 3.30393	Sterimol/B3: 3.54979
Sterimol/B4: 7.01116	Sterimol/L: 17.6593

Surface and Volume Properties
Accessible surface: 590.785	Positive charged surface: 405.955	Negative charged surface: 184.83	Volume: 310.625
Hydrophobic surface: 526.197	Hydrophilic surface: 64.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00072822
ASINEX-ZINC00088219