MMsINC Database Search


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

MMsINC code: MMs02350206

Type: Ionized
Formula: C₁₉H₃₀NO₂+

SMILES:

O(C(=O)C(C(CC)C)c1ccccc1)C1CC[NH+](CC1)CC

InChI:

InChI=1/C19H29NO2/c1-4-15(3)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(5-2)14-12-17/h6-10,15,17-18H,4-5,11-14H2,1-3H3/p+1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4925 kcal/mol

Physical Properties
Molecular Weight: 304.454 g/mol	logS: -4.3286	SlogP: 2.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0686158	Sterimol/B1: 2.366	Sterimol/B2: 3.35747	Sterimol/B3: 4.12259
Sterimol/B4: 8.64785	Sterimol/L: 16.43

Surface and Volume Properties
Accessible surface: 609.031	Positive charged surface: 447.567	Negative charged surface: 161.465	Volume: 335.625
Hydrophobic surface: 504.335	Hydrophilic surface: 104.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02350205
NCID-ZINC01726498