MMsINC Database Search


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MMsINC code: MMs03311855

Type: Ionized
Formula: C₂₄H₃₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)CC[NH+]1CCN(CC1)C(OCC)Cc1ccccc1

InChI:

InChI=1/C24H32N2O3/c1-3-29-24(19-20-7-5-4-6-8-20)26-17-15-25(16-18-26)14-13-23(27)21-9-11-22(28-2)12-10-21/h4-12,24H,3,13-19H2,1-2H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1626 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -3.72227	SlogP: 2.07377	Reactive groups: 0

Topological Properties
Globularity: 0.0794593	Sterimol/B1: 2.14176	Sterimol/B2: 2.50645	Sterimol/B3: 6.79168
Sterimol/B4: 7.38845	Sterimol/L: 22.3826

Surface and Volume Properties
Accessible surface: 745.456	Positive charged surface: 542.866	Negative charged surface: 202.59	Volume: 419
Hydrophobic surface: 656.926	Hydrophilic surface: 88.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03311854
PUBCHEM-ZINC05576066