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MMsINC code: MMs03028573

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O(C1c2c(CCc3c1cccc3)cccc2)C1CCC[NH+](C1)C

InChI:

InChI=1/C21H25NO/c1-22-14-6-9-18(15-22)23-21-19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)21/h2-5,7-8,10-11,18,21H,6,9,12-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0582 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.54066	SlogP: 2.66374	Reactive groups: 0

Topological Properties
Globularity: 0.233841	Sterimol/B1: 3.6484	Sterimol/B2: 4.58622	Sterimol/B3: 5.95468
Sterimol/B4: 6.5044	Sterimol/L: 12.3296

Surface and Volume Properties
Accessible surface: 550.737	Positive charged surface: 405.223	Negative charged surface: 145.514	Volume: 332.125
Hydrophobic surface: 504.814	Hydrophilic surface: 45.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03028572
PUBCHEM-ZINC03633805