MMsINC Database Search


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

MMsINC code: MMs02792818

Type: Neutral
Formula: C₁₈H₂₄NO₃+

SMILES:

O1C2C3(CC[N+](Cc4c3c1c(OC)cc4)(C)C)C=CCC2O

InChI:

InChI=1/C18H24NO3/c1-19(2)10-9-18-8-4-5-13(20)17(18)22-16-14(21-3)7-6-12(11-19)15(16)18/h4,6-8,13,17,20H,5,9-11H2,1-3H3/q+1/t13-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.744 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -1.84435	SlogP: 2.2613	Reactive groups: 0

Topological Properties
Globularity: 0.199413	Sterimol/B1: 2.25083	Sterimol/B2: 3.20206	Sterimol/B3: 5.48094
Sterimol/B4: 7.82198	Sterimol/L: 13.1838

Surface and Volume Properties
Accessible surface: 504.234	Positive charged surface: 418.768	Negative charged surface: 85.4656	Volume: 296.125
Hydrophobic surface: 387.832	Hydrophilic surface: 116.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

Ions/Tautomers related molecules: no related molecules available.