MMsINC Database Search


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MMsINC code: MMs00762169

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

O(CC(O)CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C24H27NO2/c1-20-10-8-9-15-24(20)27-19-23(26)18-25(16-21-11-4-2-5-12-21)17-22-13-6-3-7-14-22/h2-15,23,26H,16-19H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.118 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -4.82688	SlogP: 4.96992	Reactive groups: 0

Topological Properties
Globularity: 0.0666517	Sterimol/B1: 2.1904	Sterimol/B2: 3.78484	Sterimol/B3: 5.32892
Sterimol/B4: 9.15143	Sterimol/L: 17.855

Surface and Volume Properties
Accessible surface: 658.897	Positive charged surface: 396.528	Negative charged surface: 262.368	Volume: 377.5
Hydrophobic surface: 617.813	Hydrophilic surface: 41.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00762170
CHEMBRIDGE-ZINC04122060