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MMsINC code: MMs00359806

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(C)c1c(C)c(OC)ccc1C[NH2+]C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27NO2/c1-18-23(26-2)15-14-21(24(18)27-3)17-25-22(20-12-8-5-9-13-20)16-19-10-6-4-7-11-19/h4-15,22,25H,16-17H2,1-3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0405 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -4.95949	SlogP: 4.42149	Reactive groups: 0

Topological Properties
Globularity: 0.193077	Sterimol/B1: 2.2242	Sterimol/B2: 6.23975	Sterimol/B3: 6.38823
Sterimol/B4: 8.13959	Sterimol/L: 14.6138

Surface and Volume Properties
Accessible surface: 664.404	Positive charged surface: 457.493	Negative charged surface: 206.911	Volume: 388.25
Hydrophobic surface: 653.133	Hydrophilic surface: 11.271

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

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Parent related molecule:

MMs00359805
ASINEX-ZINC04685537