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MMsINC code: MMs00361753

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H26N2O2/c1-2-28-21-12-10-19(11-13-21)18-25-14-16-26(17-15-25)24(27)23-9-5-7-20-6-3-4-8-22(20)23/h3-13H,2,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.046 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.47073	SlogP: 3.0458	Reactive groups: 0

Topological Properties
Globularity: 0.106664	Sterimol/B1: 3.05249	Sterimol/B2: 4.38022	Sterimol/B3: 5.78211
Sterimol/B4: 7.58415	Sterimol/L: 18.0104

Surface and Volume Properties
Accessible surface: 681.914	Positive charged surface: 456.536	Negative charged surface: 216.725	Volume: 391.375
Hydrophobic surface: 605.273	Hydrophilic surface: 76.641

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:

MMs00361752
ASINEX-ZINC04700579