MMsINC Database Search


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

MMsINC code: MMs00799147

Type: Ionized
Formula: C₁₉H₃₀NO₃+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1ccc(cc1)C(=O)CC)C

InChI:

InChI=1/C19H29NO3/c1-4-19(21)17-7-9-18(10-8-17)22-12-6-5-11-20-13-15(2)23-16(3)14-20/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5518 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.17224	SlogP: 2.1304	Reactive groups: 0

Topological Properties
Globularity: 0.0350643	Sterimol/B1: 3.39586	Sterimol/B2: 3.69721	Sterimol/B3: 4.25481
Sterimol/B4: 5.93055	Sterimol/L: 20.2785

Surface and Volume Properties
Accessible surface: 651.017	Positive charged surface: 485.767	Negative charged surface: 165.25	Volume: 345.75
Hydrophobic surface: 524.94	Hydrophilic surface: 126.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00799146
CHEMBRIDGE-ZINC04841893