MMsINC Database Search


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MMsINC code: MMs00931802

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1)C)C

InChI:

InChI=1/C21H22N2O3/c1-4-23(15-9-7-8-14(2)12-15)19(24)13-17-16-10-5-6-11-18(16)22(3)20(17)21(25)26/h5-12H,4,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8933 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.41771	SlogP: 4.13969	Reactive groups: 0

Topological Properties
Globularity: 0.206804	Sterimol/B1: 2.52202	Sterimol/B2: 5.61576	Sterimol/B3: 5.6348
Sterimol/B4: 7.42733	Sterimol/L: 14.5226

Surface and Volume Properties
Accessible surface: 605.641	Positive charged surface: 386.427	Negative charged surface: 215.688	Volume: 347.5
Hydrophobic surface: 494.538	Hydrophilic surface: 111.103

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

MMs00931803
CHEMDIV-ZINC04192568