MMsINC Database Search


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MMsINC code: MMs01611004

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CC(=O)N1CCN(CC1)c1cc(OC)ccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C25H26N2O3/c1-29-22-11-7-10-21(18-22)26-14-16-27(17-15-26)25(28)19-30-24-13-6-5-12-23(24)20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.652 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.84919	SlogP: 4.0898	Reactive groups: 0

Topological Properties
Globularity: 0.0358139	Sterimol/B1: 2.59006	Sterimol/B2: 4.64225	Sterimol/B3: 4.74477
Sterimol/B4: 6.9354	Sterimol/L: 20.3954

Surface and Volume Properties
Accessible surface: 705.085	Positive charged surface: 469.627	Negative charged surface: 231.683	Volume: 400.375
Hydrophobic surface: 654.668	Hydrophilic surface: 50.417

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.