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MMsINC code: MMs03097081

Type: Ionized
Formula: C₂₄H₃₃N₂O₂+

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H32N2O2/c1-2-3-4-8-19-28-23-13-11-22(12-14-23)24(27)26-17-15-25(16-18-26)20-21-9-6-5-7-10-21/h5-7,9-14H,2-4,8,15-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3084 kcal/mol

Physical Properties
Molecular Weight: 381.54 g/mol	logS: -5.34028	SlogP: 3.453	Reactive groups: 0

Topological Properties
Globularity: 0.0329361	Sterimol/B1: 3.48577	Sterimol/B2: 4.24669	Sterimol/B3: 4.51631
Sterimol/B4: 7.33527	Sterimol/L: 22.8489

Surface and Volume Properties
Accessible surface: 754.327	Positive charged surface: 549.632	Negative charged surface: 204.695	Volume: 411.5
Hydrophobic surface: 674.288	Hydrophilic surface: 80.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03097080
PUBCHEM-ZINC04185467