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MMsINC code: MMs02366182

Type: Ionized
Formula: C₂₅H₂₈NO₂+

SMILES:

O(C(C([NH+](C)C)C)c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-19(26(2)3)24(22-17-11-6-12-18-22)28-25(27)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-19,23-24H,1-3H3/p+1/t19-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.832 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -5.43915	SlogP: 3.7315	Reactive groups: 0

Topological Properties
Globularity: 0.24142	Sterimol/B1: 3.40572	Sterimol/B2: 5.14256	Sterimol/B3: 6.13894
Sterimol/B4: 6.47735	Sterimol/L: 15.0511

Surface and Volume Properties
Accessible surface: 663.434	Positive charged surface: 431.993	Negative charged surface: 231.442	Volume: 403.875
Hydrophobic surface: 593.557	Hydrophilic surface: 69.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02366181
NCID-ZINC01758863