MMsINC Database Search


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

ENAMINE-ZINC06602123

MMsINC code: MMs01683252

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

O(C)c1ccccc1C[NH+](C(C(=O)NCC1CCCCC1)C)C

InChI:

InChI=1/C19H30N2O2/c1-15(19(22)20-13-16-9-5-4-6-10-16)21(2)14-17-11-7-8-12-18(17)23-3/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3,(H,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -3.95647	SlogP: 2.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0591968	Sterimol/B1: 1.969	Sterimol/B2: 2.99669	Sterimol/B3: 4.07949
Sterimol/B4: 8.39699	Sterimol/L: 17.4207

Surface and Volume Properties
Accessible surface: 601.732	Positive charged surface: 485.147	Negative charged surface: 116.585	Volume: 350
Hydrophobic surface: 542.319	Hydrophilic surface: 59.413

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

MMs01683251
ENAMINE-ZINC06602123