MMsINC Database Search


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MMsINC code: MMs01137610

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1cc(n(c1C)-c1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C24H26N2O3/c1-3-29-21-11-9-20(10-12-21)26-18(2)22(24(27)25-13-15-28-16-14-25)17-23(26)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.866 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -4.96375	SlogP: 4.32382	Reactive groups: 0

Topological Properties
Globularity: 0.0640293	Sterimol/B1: 2.90823	Sterimol/B2: 3.65585	Sterimol/B3: 4.05864
Sterimol/B4: 8.76829	Sterimol/L: 18.8641

Surface and Volume Properties
Accessible surface: 673.58	Positive charged surface: 461.979	Negative charged surface: 211.601	Volume: 389.75
Hydrophobic surface: 596.255	Hydrophilic surface: 77.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.