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MMsINC code: MMs03331905

Type: Ionized
Formula: C₂₀H₃₀NO₂+

SMILES:

O(C)c1cc2C3[NH+](CC(C3)C3CCCCC3)CCc2cc1OC

InChI:

InChI=1/C20H29NO2/c1-22-19-11-15-8-9-21-13-16(14-6-4-3-5-7-14)10-18(21)17(15)12-20(19)23-2/h11-12,14,16,18H,3-10,13H2,1-2H3/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6242 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -4.74478	SlogP: 2.88157	Reactive groups: 0

Topological Properties
Globularity: 0.0454427	Sterimol/B1: 2.42274	Sterimol/B2: 4.16486	Sterimol/B3: 5.14283
Sterimol/B4: 6.41839	Sterimol/L: 17.5742

Surface and Volume Properties
Accessible surface: 598.858	Positive charged surface: 520.562	Negative charged surface: 78.2957	Volume: 336.75
Hydrophobic surface: 567.139	Hydrophilic surface: 31.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03331904
PUBCHEM-ZINC05639703