MMsINC Database Search


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MMsINC code: MMs00600623

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C)c1ccc(cc1NCc1cc(O)c(OC)cc1)-c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-24-20-11-9-17(16-6-4-3-5-7-16)13-18(20)22-14-15-8-10-21(25-2)19(23)12-15/h3-13,22-23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.628 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.11443	SlogP: 4.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0518361	Sterimol/B1: 2.20685	Sterimol/B2: 3.4934	Sterimol/B3: 4.37025
Sterimol/B4: 10.4247	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 635.834	Positive charged surface: 421.523	Negative charged surface: 202.658	Volume: 336.5
Hydrophobic surface: 557.377	Hydrophilic surface: 78.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.