MMsINC Database Search


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MMsINC code: MMs01166437

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)CC)c1n(nc(c1)C(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-5-17-8-10-18(11-9-17)22(25)26-21-14-20(15(2)3)23-24(21)19-12-6-16(4)7-13-19/h6-15H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.993 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.1441	SlogP: 5.08569	Reactive groups: 0

Topological Properties
Globularity: 0.0493844	Sterimol/B1: 2.33108	Sterimol/B2: 4.55638	Sterimol/B3: 6.01651
Sterimol/B4: 8.13444	Sterimol/L: 16.4096

Surface and Volume Properties
Accessible surface: 668.139	Positive charged surface: 401.612	Negative charged surface: 266.528	Volume: 361
Hydrophobic surface: 566.698	Hydrophilic surface: 101.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.