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MDPI-ZINC03847368

MMsINC code: MMs02180869

Type: Ionized
Formula: C₂₄H₂₆NO₃+

SMILES:

O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2Cc1ccc(O)cc1

InChI:

InChI=1/C24H25NO3/c1-27-23-14-19-11-12-25-22(13-17-7-9-20(26)10-8-17)21(19)15-24(23)28-16-18-5-3-2-4-6-18/h2-10,14-15,22,25-26H,11-13,16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.476 g/mol	logS: -4.62094	SlogP: 3.74494	Reactive groups: 0

Topological Properties
Globularity: 0.0502824	Sterimol/B1: 2.03851	Sterimol/B2: 3.56595	Sterimol/B3: 3.70575
Sterimol/B4: 10.1843	Sterimol/L: 18.5241

Surface and Volume Properties
Accessible surface: 689.469	Positive charged surface: 471.174	Negative charged surface: 218.294	Volume: 383.875
Hydrophobic surface: 605.573	Hydrophilic surface: 83.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02180868
MDPI-ZINC03847368