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MMsINC code: MMs01364429

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(CC(O)C[NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27NO2/c26-22(19-27-23-14-8-3-9-15-23)18-25-17-16-24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-26H,16-19H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0979 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -4.64887	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0531312	Sterimol/B1: 2.47648	Sterimol/B2: 3.37963	Sterimol/B3: 4.92952
Sterimol/B4: 8.67992	Sterimol/L: 20.917

Surface and Volume Properties
Accessible surface: 711.666	Positive charged surface: 455.16	Negative charged surface: 256.506	Volume: 390.375
Hydrophobic surface: 649.543	Hydrophilic surface: 62.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01364428
ENAMINE-ZINC03311824