MMsINC Database Search


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MMsINC code: MMs01168163

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCC

InChI:

InChI=1/C21H22N2O2/c1-3-4-12-22-21(24)18-14-20(15-8-7-9-16(13-15)25-2)23-19-11-6-5-10-17(18)19/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.897 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.60931	SlogP: 4.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0102127	Sterimol/B1: 2.42834	Sterimol/B2: 2.46768	Sterimol/B3: 2.58854
Sterimol/B4: 10.7498	Sterimol/L: 18.3107

Surface and Volume Properties
Accessible surface: 626.695	Positive charged surface: 413.327	Negative charged surface: 203.738	Volume: 338.875
Hydrophobic surface: 537.587	Hydrophilic surface: 89.108

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.