MMsINC Database Search


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MMsINC code: MMs01856613

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

Oc1ccc(cc1C(CC(=O)N1CCN(CC1)C=O)c1ccccc1)C

InChI:

InChI=1/C21H24N2O3/c1-16-7-8-20(25)19(13-16)18(17-5-3-2-4-6-17)14-21(26)23-11-9-22(15-24)10-12-23/h2-8,13,15,18,25H,9-12,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4712 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.23454	SlogP: 2.52322	Reactive groups: 0

Topological Properties
Globularity: 0.190908	Sterimol/B1: 2.47883	Sterimol/B2: 3.112	Sterimol/B3: 6.44433
Sterimol/B4: 9.11402	Sterimol/L: 15.4623

Surface and Volume Properties
Accessible surface: 609.144	Positive charged surface: 422.352	Negative charged surface: 186.792	Volume: 349.5
Hydrophobic surface: 493.875	Hydrophilic surface: 115.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.