MMsINC Database Search


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MMsINC code: MMs00522935

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O1C2=C(C(CC1=O)c1c3c(n(C)c1C)cccc3)C(=O)N(c1c2cccc1)C

InChI:

InChI=1/C23H20N2O3/c1-13-20(14-8-4-6-10-17(14)24(13)2)16-12-19(26)28-22-15-9-5-7-11-18(15)25(3)23(27)21(16)22/h4-11,16H,12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6879 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.14471	SlogP: 4.26412	Reactive groups: 0

Topological Properties
Globularity: 0.269099	Sterimol/B1: 2.26708	Sterimol/B2: 5.02229	Sterimol/B3: 6.00607
Sterimol/B4: 7.82546	Sterimol/L: 14.8979

Surface and Volume Properties
Accessible surface: 586.403	Positive charged surface: 374.254	Negative charged surface: 209.951	Volume: 353.125
Hydrophobic surface: 515.873	Hydrophilic surface: 70.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.