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MMsINC code: MMs03018732

Type: Ionized
Formula: C₂₃H₃₃N₂O+

SMILES:

OC(C(Cc1ccccc1)CN1CC[NH+](CC1)C)(CC)c1ccccc1

InChI:

InChI=1/C23H32N2O/c1-3-23(26,21-12-8-5-9-13-21)22(18-20-10-6-4-7-11-20)19-25-16-14-24(2)15-17-25/h4-13,22,26H,3,14-19H2,1-2H3/p+1/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.444 kcal/mol

Physical Properties
Molecular Weight: 353.53 g/mol	logS: -3.51081	SlogP: 2.28487	Reactive groups: 0

Topological Properties
Globularity: 0.240596	Sterimol/B1: 2.34402	Sterimol/B2: 5.26617	Sterimol/B3: 7.39942
Sterimol/B4: 7.48696	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 640.707	Positive charged surface: 477.324	Negative charged surface: 163.383	Volume: 392.125
Hydrophobic surface: 557.663	Hydrophilic surface: 83.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03018731
PUBCHEM-ZINC03600545