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MMsINC code: MMs03466492

Type: Ionized
Formula: C₁₈H₂₆NO₂+

SMILES:

O(C)c1cc2c(cc1)C(O)C1[NH+](CCC23C1CCCC3)C

InChI:

InChI=1/C18H25NO2/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18/h6-7,11,14,16-17,20H,3-5,8-10H2,1-2H3/p+1/t14-,16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4934 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.33598	SlogP: 1.5527	Reactive groups: 0

Topological Properties
Globularity: 0.299142	Sterimol/B1: 2.20493	Sterimol/B2: 3.96864	Sterimol/B3: 4.81413
Sterimol/B4: 8.38329	Sterimol/L: 13.1487

Surface and Volume Properties
Accessible surface: 493.943	Positive charged surface: 416.187	Negative charged surface: 77.7557	Volume: 299.375
Hydrophobic surface: 416.265	Hydrophilic surface: 77.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03466491
PUBCHEM-ZINC05966718