MMsINC Database Search


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MMsINC code: MMs00556910

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(C)c1cc(ccc1O)C1N(CCCN1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H28N2O2/c1-29-24-17-22(13-14-23(24)28)25-26(18-20-9-4-2-5-10-20)15-8-16-27(25)19-21-11-6-3-7-12-21/h2-7,9-14,17,25,28H,8,15-16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6525 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -4.60979	SlogP: 5.4358	Reactive groups: 0

Topological Properties
Globularity: 0.238727	Sterimol/B1: 1.969	Sterimol/B2: 2.49109	Sterimol/B3: 6.75892
Sterimol/B4: 10.0681	Sterimol/L: 16.0391

Surface and Volume Properties
Accessible surface: 668.726	Positive charged surface: 460.717	Negative charged surface: 208.009	Volume: 397.5
Hydrophobic surface: 601.93	Hydrophilic surface: 66.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.