MMsINC Database Search


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MMsINC code: MMs02168009

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(=O)c1c(n(nc1\C=C\c1ccccc1)-c1ccccc1)C)CC

InChI:

InChI=1/C21H20N2O2/c1-3-25-21(24)20-16(2)23(18-12-8-5-9-13-18)22-19(20)15-14-17-10-6-4-7-11-17/h4-15H,3H2,1-2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7845 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.96132	SlogP: 4.52782	Reactive groups: 0

Topological Properties
Globularity: 0.0402586	Sterimol/B1: 2.14352	Sterimol/B2: 2.4381	Sterimol/B3: 4.76702
Sterimol/B4: 11.0028	Sterimol/L: 16.9522

Surface and Volume Properties
Accessible surface: 641.065	Positive charged surface: 351.067	Negative charged surface: 289.998	Volume: 338.875
Hydrophobic surface: 565.007	Hydrophilic surface: 76.058

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.