MMsINC Database Search


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MMsINC code: MMs00471630

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCCc2cc(NC(=O)C(C)(C)C)ccc12)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-21(2,3)20(25)22-17-11-12-18-16(14-17)10-7-13-23(18)19(24)15-8-5-4-6-9-15/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.863 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.44928	SlogP: 4.26417	Reactive groups: 0

Topological Properties
Globularity: 0.0360491	Sterimol/B1: 2.53063	Sterimol/B2: 3.81772	Sterimol/B3: 4.40447
Sterimol/B4: 5.08384	Sterimol/L: 18.6719

Surface and Volume Properties
Accessible surface: 602.76	Positive charged surface: 377.36	Negative charged surface: 225.4	Volume: 339.125
Hydrophobic surface: 502.108	Hydrophilic surface: 100.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.