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MMsINC code: MMs00819114

Type: Ionized
Formula: C₂₄H₃₃N₂O₂+

SMILES:

O(CCCNC(=O)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C24H32N2O2/c1-28-17-5-14-25-24(27)23-10-8-22(9-11-23)19-26-15-12-21(13-16-26)18-20-6-3-2-4-7-20/h2-4,6-11,21H,5,12-19H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.424 kcal/mol

Physical Properties
Molecular Weight: 381.54 g/mol	logS: -4.49401	SlogP: 2.75687	Reactive groups: 0

Topological Properties
Globularity: 0.0394549	Sterimol/B1: 3.58192	Sterimol/B2: 3.86081	Sterimol/B3: 3.89649
Sterimol/B4: 8.41288	Sterimol/L: 21.0218

Surface and Volume Properties
Accessible surface: 743.466	Positive charged surface: 554.749	Negative charged surface: 188.717	Volume: 410.375
Hydrophobic surface: 669.111	Hydrophilic surface: 74.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00819113
CHEMBRIDGE-ZINC04982883