MMsINC Database Search


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MMsINC code: MMs00606713

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)CCc1ccccc1

InChI:

InChI=1/C18H21NO3/c1-21-16-10-8-15(12-17(16)22-2)13-19-18(20)11-9-14-6-4-3-5-7-14/h3-8,10,12H,9,11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7018 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.34306	SlogP: 3.21917	Reactive groups: 0

Topological Properties
Globularity: 0.0683872	Sterimol/B1: 2.11615	Sterimol/B2: 2.38042	Sterimol/B3: 5.53677
Sterimol/B4: 7.35902	Sterimol/L: 18.2385

Surface and Volume Properties
Accessible surface: 604.829	Positive charged surface: 432.011	Negative charged surface: 172.818	Volume: 304.5
Hydrophobic surface: 532.803	Hydrophilic surface: 72.026

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.