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MMsINC code: MMs03041747

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O(C)c1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCC[NH3+])cc1

InChI:

InChI=1/C23H24N2O/c1-26-19-11-12-22-21(15-19)20(8-4-5-13-24)23(25-22)18-10-9-16-6-2-3-7-17(16)14-18/h2-3,6-7,9-12,14-15,25H,4-5,8,13,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1367 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -6.10376	SlogP: 4.56127	Reactive groups: 0

Topological Properties
Globularity: 0.096613	Sterimol/B1: 3.77301	Sterimol/B2: 4.24757	Sterimol/B3: 4.74553
Sterimol/B4: 8.71216	Sterimol/L: 18.2742

Surface and Volume Properties
Accessible surface: 658.474	Positive charged surface: 466.901	Negative charged surface: 176.265	Volume: 364.5
Hydrophobic surface: 547.804	Hydrophilic surface: 110.67

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

MMs03041746
PUBCHEM-ZINC03686964