MMsINC Database Search


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

MMsINC code: MMs01422181

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1cc2CCCc2cc1)C

InChI:

InChI=1/C17H23N3O2/c1-13(21)20-9-7-19(8-10-20)12-17(22)18-16-6-5-14-3-2-4-15(14)11-16/h5-6,11H,2-4,7-10,12H2,1H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7599 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.04427	SlogP: -0.13926	Reactive groups: 0

Topological Properties
Globularity: 0.0531158	Sterimol/B1: 2.38667	Sterimol/B2: 2.70582	Sterimol/B3: 5.03095
Sterimol/B4: 5.64665	Sterimol/L: 18.0823

Surface and Volume Properties
Accessible surface: 576.152	Positive charged surface: 424.258	Negative charged surface: 151.894	Volume: 308.625
Hydrophobic surface: 475.786	Hydrophilic surface: 100.366

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

MMs01422180
ENAMINE-ZINC03405058