MMsINC Database Search


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MMsINC code: MMs02011298

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CC)c1ccccc1C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-5-23(17-12-8-6-10-14(17)2)21(25)20(24)19-15(3)22(4)18-13-9-7-11-16(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)=117.315 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.56521	SlogP: 4.39014	Reactive groups: 0

Topological Properties
Globularity: 0.0667474	Sterimol/B1: 2.36293	Sterimol/B2: 2.42059	Sterimol/B3: 5.17527
Sterimol/B4: 8.15525	Sterimol/L: 14.9858

Surface and Volume Properties
Accessible surface: 562.239	Positive charged surface: 330.623	Negative charged surface: 227.52	Volume: 340.375
Hydrophobic surface: 497.26	Hydrophilic surface: 64.979

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.