MMsINC Database Search


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MMsINC code: MMs00113226

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

O(CC)c1ccccc1C[NH+]1CCC(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C19H30N2O2/c1-4-15(3)20-19(22)16-10-12-21(13-11-16)14-17-8-6-7-9-18(17)23-5-2/h6-9,15-16H,4-5,10-14H2,1-3H3,(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)=25.1667 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -2.94715	SlogP: 2.0613	Reactive groups: 0

Topological Properties
Globularity: 0.118356	Sterimol/B1: 3.05541	Sterimol/B2: 5.13437	Sterimol/B3: 5.43116
Sterimol/B4: 5.64612	Sterimol/L: 16.2815

Surface and Volume Properties
Accessible surface: 627.413	Positive charged surface: 468.008	Negative charged surface: 159.405	Volume: 349.875
Hydrophobic surface: 518.384	Hydrophilic surface: 109.029

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:

MMs00113225
ASINEX-ZINC00299618