MMsINC Database Search


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

MMsINC code: MMs00439944

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O=C(NCC1CC[NH2+]CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H23N3O2/c20-15(18-11-8-13-4-2-1-3-5-13)16(21)19-12-14-6-9-17-10-7-14/h1-5,14,17H,6-12H2,(H,18,20)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0176 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.13631	SlogP: -0.56513	Reactive groups: 0

Topological Properties
Globularity: 0.0439543	Sterimol/B1: 2.95688	Sterimol/B2: 3.97685	Sterimol/B3: 3.99046
Sterimol/B4: 4.21757	Sterimol/L: 19.2613

Surface and Volume Properties
Accessible surface: 585.869	Positive charged surface: 438.759	Negative charged surface: 147.11	Volume: 303.25
Hydrophobic surface: 436.945	Hydrophilic surface: 148.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00439943
ASINEX-ZINC05043955