MMsINC Database Search


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MMsINC code: MMs02020871

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H22N2O2/c1-25-16-9-7-15(8-10-16)21(24)22-13-14-6-11-20-18(12-14)17-4-2-3-5-19(17)23-20/h6-12,23H,2-5,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0484 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.728	SlogP: 4.25164	Reactive groups: 0

Topological Properties
Globularity: 0.0825644	Sterimol/B1: 2.09823	Sterimol/B2: 3.51421	Sterimol/B3: 4.80269
Sterimol/B4: 7.78573	Sterimol/L: 17.7793

Surface and Volume Properties
Accessible surface: 622.209	Positive charged surface: 431.979	Negative charged surface: 184.271	Volume: 335.875
Hydrophobic surface: 537.3	Hydrophilic surface: 84.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.