MMsINC Database Search


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

MMsINC code: MMs02351878

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cc(OC)cc4)C

InChI:

InChI=1/C19H21NO3/c1-20-7-6-12-9-16(23-3)19(21)18-14-10-13(22-2)5-4-11(14)8-15(20)17(12)18/h4-5,9-10,15,21H,6-8H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5842 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.76487	SlogP: 1.83984	Reactive groups: 0

Topological Properties
Globularity: 0.0468714	Sterimol/B1: 2.0475	Sterimol/B2: 3.08956	Sterimol/B3: 3.48885
Sterimol/B4: 11.0153	Sterimol/L: 14.0426

Surface and Volume Properties
Accessible surface: 545.555	Positive charged surface: 444.242	Negative charged surface: 92.5617	Volume: 309.5
Hydrophobic surface: 466.567	Hydrophilic surface: 78.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02351877
NCID-ZINC01728549