MMsINC Database Search


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MMsINC code: MMs01790024

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)CC(C)c2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C21H21NO3/c1-14-10-20(23)25-21-17(14)8-9-19-18(21)12-22(13-24-19)11-15(2)16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1582 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.90871	SlogP: 4.2309	Reactive groups: 0

Topological Properties
Globularity: 0.0407299	Sterimol/B1: 3.20402	Sterimol/B2: 3.88876	Sterimol/B3: 4.77216
Sterimol/B4: 5.59273	Sterimol/L: 18.3539

Surface and Volume Properties
Accessible surface: 594.364	Positive charged surface: 362.151	Negative charged surface: 232.213	Volume: 329.125
Hydrophobic surface: 491.903	Hydrophilic surface: 102.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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.