MMsINC Database Search


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MMsINC code: MMs02507296

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)c1c2c(nc3c1cccc3)cccc2)C(CC)C

InChI:

InChI=1/C20H20N2O3/c1-3-12(2)18(20(24)25)22-19(23)17-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)17/h4-12,18H,3H2,1-2H3,(H,22,23)(H,24,25)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7288 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.20804	SlogP: 3.6171	Reactive groups: 0

Topological Properties
Globularity: 0.108757	Sterimol/B1: 2.68626	Sterimol/B2: 4.76327	Sterimol/B3: 5.01857
Sterimol/B4: 7.55433	Sterimol/L: 13.8862

Surface and Volume Properties
Accessible surface: 571.797	Positive charged surface: 322.607	Negative charged surface: 239.353	Volume: 324.75
Hydrophobic surface: 407.765	Hydrophilic surface: 164.032

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02507297
NCID-ZINC05848695