MMsINC Database Search


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MMsINC code: MMs00717519

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

OC1(c2c(N(Cc3ccccc3C)C1=O)cccc2)CC(=O)c1ccncc1

InChI:

InChI=1/C23H20N2O3/c1-16-6-2-3-7-18(16)15-25-20-9-5-4-8-19(20)23(28,22(25)27)14-21(26)17-10-12-24-13-11-17/h2-13,28H,14-15H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.127 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -4.36569	SlogP: 3.97532	Reactive groups: 0

Topological Properties
Globularity: 0.211265	Sterimol/B1: 2.54923	Sterimol/B2: 3.14629	Sterimol/B3: 5.93692
Sterimol/B4: 9.09464	Sterimol/L: 13.8728

Surface and Volume Properties
Accessible surface: 598.179	Positive charged surface: 368.847	Negative charged surface: 229.332	Volume: 358.125
Hydrophobic surface: 511.88	Hydrophilic surface: 86.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.