MMsINC Database Search


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MMsINC code: MMs02011299

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CC)c1cc(ccc1)C)c1c2c(n(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.52 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.87866	SlogP: 4.39014	Reactive groups: 0

Topological Properties
Globularity: 0.136359	Sterimol/B1: 2.03644	Sterimol/B2: 2.59702	Sterimol/B3: 5.71273
Sterimol/B4: 8.86772	Sterimol/L: 15.2874

Surface and Volume Properties
Accessible surface: 589.956	Positive charged surface: 351.025	Negative charged surface: 234.867	Volume: 338.375
Hydrophobic surface: 522.333	Hydrophilic surface: 67.623

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.