MMsINC Database Search


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

MMsINC code: MMs02852467

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(CC1CCC[NH+](C1)CC)C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H24N2O2/c1-3-18-10-6-8-14(11-18)12-20-16(19)17-15-9-5-4-7-13(15)2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,17,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1119 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.65368	SlogP: 1.85832	Reactive groups: 0

Topological Properties
Globularity: 0.0327552	Sterimol/B1: 2.45006	Sterimol/B2: 4.02955	Sterimol/B3: 4.38433
Sterimol/B4: 4.56295	Sterimol/L: 18.5764

Surface and Volume Properties
Accessible surface: 568.963	Positive charged surface: 416.28	Negative charged surface: 152.684	Volume: 294.5
Hydrophobic surface: 482.834	Hydrophilic surface: 86.129

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

MMs02852466
PUBCHEM-ZINC02016392