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MMsINC code: MMs01668579

Type: Neutral
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O=C(C(=O)c1ccccc1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC

InChI:

InChI=1/C22H24N2O3/c1-2-12-23-13-15-24(16-14-23)22(27)19-10-8-18(9-11-19)21(26)20(25)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.74 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.3805	SlogP: 1.5029	Reactive groups: 1

Topological Properties
Globularity: 0.0629791	Sterimol/B1: 3.32637	Sterimol/B2: 3.55823	Sterimol/B3: 4.08127
Sterimol/B4: 7.97236	Sterimol/L: 18.2992

Surface and Volume Properties
Accessible surface: 671.07	Positive charged surface: 431.562	Negative charged surface: 239.508	Volume: 368.25
Hydrophobic surface: 533.805	Hydrophilic surface: 137.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01668580
ENAMINE-ZINC06538719