MMsINC Database Search


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MMsINC code: MMs00897870

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4689 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.26458	SlogP: 2.66897	Reactive groups: 0

Topological Properties
Globularity: 0.0567644	Sterimol/B1: 2.34313	Sterimol/B2: 3.4905	Sterimol/B3: 3.95822
Sterimol/B4: 8.36468	Sterimol/L: 18.4682

Surface and Volume Properties
Accessible surface: 664.655	Positive charged surface: 449.525	Negative charged surface: 215.129	Volume: 354.625
Hydrophobic surface: 568.646	Hydrophilic surface: 96.009

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.