MMsINC Database Search


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MMsINC code: MMs01131721

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1C)-c1c2c(cncc2)c(cc1)CNC(=O)CC(C)C

InChI:

InChI=1/C23H26N2O2/c1-15(2)11-23(26)25-13-18-5-7-19(20-9-10-24-14-21(18)20)17-6-8-22(27-4)16(3)12-17/h5-10,12,14-15H,11,13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9318 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.02755	SlogP: 5.14752	Reactive groups: 0

Topological Properties
Globularity: 0.0579889	Sterimol/B1: 2.17009	Sterimol/B2: 3.90105	Sterimol/B3: 4.57224
Sterimol/B4: 7.01249	Sterimol/L: 20.4038

Surface and Volume Properties
Accessible surface: 668.001	Positive charged surface: 478.434	Negative charged surface: 177.463	Volume: 371.375
Hydrophobic surface: 568.692	Hydrophilic surface: 99.309

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.