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ENAMINE-ZINC06786514

MMsINC code: MMs01696634

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(C[NH2+]CC(O)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H26N2O2/c1-29-20-13-11-18(12-14-20)22(23-16-27-24-10-6-5-9-21(23)24)15-26-17-25(28)19-7-3-2-4-8-19/h2-14,16,22,25-28H,15,17H2,1H3/p+1/t22-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4933 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -4.71056	SlogP: 3.7009	Reactive groups: 0

Topological Properties
Globularity: 0.101713	Sterimol/B1: 2.21602	Sterimol/B2: 3.94443	Sterimol/B3: 4.53116
Sterimol/B4: 11.7519	Sterimol/L: 18.5149

Surface and Volume Properties
Accessible surface: 720.364	Positive charged surface: 470.912	Negative charged surface: 246.711	Volume: 400.75
Hydrophobic surface: 621.844	Hydrophilic surface: 98.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01696633
ENAMINE-ZINC06786514