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MMsINC code: MMs01868220

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2782 kcal/mol

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

Topological Properties
Globularity: 0.0627595	Sterimol/B1: 2.55124	Sterimol/B2: 3.25076	Sterimol/B3: 4.67091
Sterimol/B4: 8.09193	Sterimol/L: 18.9797

Surface and Volume Properties
Accessible surface: 674.074	Positive charged surface: 447.44	Negative charged surface: 222.967	Volume: 411.75
Hydrophobic surface: 554.204	Hydrophilic surface: 119.87

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:

MMs01868219
IBS-ZINC02450147