MMsINC Database Search


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

MMsINC code: MMs00617893

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C20H27N3O2/c1-16-6-7-19(17(2)13-16)25-15-18(24)14-22-9-11-23(12-10-22)20-5-3-4-8-21-20/h3-8,13,18,24H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.697 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.66432	SlogP: 0.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0315385	Sterimol/B1: 3.23324	Sterimol/B2: 3.44797	Sterimol/B3: 3.92131
Sterimol/B4: 5.28792	Sterimol/L: 21.5878

Surface and Volume Properties
Accessible surface: 653.307	Positive charged surface: 488.066	Negative charged surface: 165.242	Volume: 358.75
Hydrophobic surface: 585.365	Hydrophilic surface: 67.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00617892
CHEMBRIDGE-ZINC00448089