MMsINC Database Search


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

MMsINC code: MMs02807838

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O2/c1-16-2-4-18(5-3-16)24-15-19(23)22-12-10-21(11-13-22)14-17-6-8-20-9-7-17/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1774 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -2.50786	SlogP: 0.96252	Reactive groups: 0

Topological Properties
Globularity: 0.0373501	Sterimol/B1: 3.40163	Sterimol/B2: 3.56412	Sterimol/B3: 3.67354
Sterimol/B4: 7.03174	Sterimol/L: 18.8361

Surface and Volume Properties
Accessible surface: 622.651	Positive charged surface: 454.406	Negative charged surface: 168.245	Volume: 338
Hydrophobic surface: 541.215	Hydrophilic surface: 81.436

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

Parent related molecule:

MMs02807837
PUBCHEM-ZINC01456810