MMsINC Database Search


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MMsINC code: MMs02507300

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)=94.2385 kcal/mol

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

Topological Properties
Globularity: 0.0779969	Sterimol/B1: 3.13488	Sterimol/B2: 4.68052	Sterimol/B3: 5.10296
Sterimol/B4: 7.04084	Sterimol/L: 14.9738

Surface and Volume Properties
Accessible surface: 575.229	Positive charged surface: 330.576	Negative charged surface: 234.642	Volume: 324.625
Hydrophobic surface: 418.324	Hydrophilic surface: 156.905

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

MMs02507301
NCID-ZINC05848709