MMsINC Database Search


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MMsINC code: MMs00721821

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCC)c1ccc(cc1OC)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H25NO3/c1-3-13-24-18-10-9-17(14-19(18)23-2)15-20(22)21-12-11-16-7-5-4-6-8-16/h4-10,14H,3,11-13,15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6517 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.05159	SlogP: 3.38534	Reactive groups: 0

Topological Properties
Globularity: 0.0590756	Sterimol/B1: 2.31245	Sterimol/B2: 3.24356	Sterimol/B3: 4.95155
Sterimol/B4: 8.26639	Sterimol/L: 20.2959

Surface and Volume Properties
Accessible surface: 666.539	Positive charged surface: 477.338	Negative charged surface: 189.201	Volume: 340.625
Hydrophobic surface: 583.454	Hydrophilic surface: 83.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.