MMsINC Database Search


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MMsINC code: MMs01431328

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-26-19-10-7-17(8-11-19)9-12-20(24)22-13-15-23(16-14-22)21(25)18-5-3-2-4-6-18/h2-8,10-11H,9,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.429 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.40211	SlogP: 2.61237	Reactive groups: 0

Topological Properties
Globularity: 0.0568743	Sterimol/B1: 2.6299	Sterimol/B2: 3.52529	Sterimol/B3: 4.70105
Sterimol/B4: 7.73336	Sterimol/L: 18.1654

Surface and Volume Properties
Accessible surface: 640.207	Positive charged surface: 436.172	Negative charged surface: 204.035	Volume: 350.625
Hydrophobic surface: 566.344	Hydrophilic surface: 73.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.