MMsINC Database Search


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MMsINC code: MMs00968578

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCCc1cc(ccc1)C

InChI:

InChI=1/C21H24N2O2/c1-16-6-5-7-17(12-16)10-11-22-20(24)15-23-14-19(13-21(23)25)18-8-3-2-4-9-18/h2-9,12,19H,10-11,13-15H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0089 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.86767	SlogP: 2.66979	Reactive groups: 0

Topological Properties
Globularity: 0.0422453	Sterimol/B1: 2.16079	Sterimol/B2: 3.00281	Sterimol/B3: 4.36264
Sterimol/B4: 7.4258	Sterimol/L: 19.8468

Surface and Volume Properties
Accessible surface: 651.177	Positive charged surface: 414.632	Negative charged surface: 236.546	Volume: 344.5
Hydrophobic surface: 562.649	Hydrophilic surface: 88.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.