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ENAMINE-ZINC02645867

MMsINC code: MMs01272093

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C23H26N2O2/c1-18-9-5-6-13-22(18)23(19-10-3-2-4-11-19)27-17-21(26)16-24-15-20-12-7-8-14-25-20/h2-14,21,23-24,26H,15-17H2,1H3/p+1/t21-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.036 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -3.94559	SlogP: 2.98242	Reactive groups: 0

Topological Properties
Globularity: 0.092641	Sterimol/B1: 1.969	Sterimol/B2: 3.30092	Sterimol/B3: 6.86228
Sterimol/B4: 8.4061	Sterimol/L: 18.7611

Surface and Volume Properties
Accessible surface: 678.449	Positive charged surface: 449.781	Negative charged surface: 228.667	Volume: 383.25
Hydrophobic surface: 619.495	Hydrophilic surface: 58.954

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

MMs01272092
ENAMINE-ZINC02645867