MMsINC Database Search


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MMsINC code: MMs01135090

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)C(C)(C)C

InChI:

InChI=1/C23H26N2O2/c1-5-27-18-9-6-16(7-10-18)19-11-8-17(14-25-22(26)23(2,3)4)21-15-24-13-12-20(19)21/h6-13,15H,5,14H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0099 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.56739	SlogP: 5.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0714435	Sterimol/B1: 3.30124	Sterimol/B2: 4.00876	Sterimol/B3: 5.13284
Sterimol/B4: 5.54148	Sterimol/L: 20.0748

Surface and Volume Properties
Accessible surface: 664.064	Positive charged surface: 436.908	Negative charged surface: 213.642	Volume: 373.25
Hydrophobic surface: 531.527	Hydrophilic surface: 132.537

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

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Ions/Tautomers related molecules: no related molecules available.