MMsINC Database Search


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MMsINC code: MMs00258396

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CCC)c1ccc(N2C(=O)C(NCCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C21H24N2O3/c1-2-14-26-18-10-8-17(9-11-18)23-20(24)15-19(21(23)25)22-13-12-16-6-4-3-5-7-16/h3-11,19,22H,2,12-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7717 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.07472	SlogP: 2.93957	Reactive groups: 0

Topological Properties
Globularity: 0.0313996	Sterimol/B1: 2.49198	Sterimol/B2: 4.2523	Sterimol/B3: 4.56377
Sterimol/B4: 6.53932	Sterimol/L: 21.4388

Surface and Volume Properties
Accessible surface: 672.653	Positive charged surface: 423.117	Negative charged surface: 249.537	Volume: 352.875
Hydrophobic surface: 562.588	Hydrophilic surface: 110.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.