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MMsINC code: MMs01868222

Type: Ionized
Formula: C₂₄H₃₃N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1ccc(cc1)C)C(C)(C)C)c1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C24H32N2O2/c1-17-9-11-19(12-10-17)14-26(24(3,4)5)15-20(27)16-28-22-8-6-7-21-23(22)18(2)13-25-21/h6-13,20,25,27H,14-16H2,1-5H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2213 kcal/mol

Physical Properties
Molecular Weight: 381.54 g/mol	logS: -4.78004	SlogP: 3.67444	Reactive groups: 0

Topological Properties
Globularity: 0.05358	Sterimol/B1: 2.28437	Sterimol/B2: 3.47895	Sterimol/B3: 3.85804
Sterimol/B4: 10.1467	Sterimol/L: 17.4922

Surface and Volume Properties
Accessible surface: 687.36	Positive charged surface: 455.952	Negative charged surface: 225.697	Volume: 413.5
Hydrophobic surface: 574.915	Hydrophilic surface: 112.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01868221
IBS-ZINC02450149