MMsINC Database Search


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MMsINC code: MMs01543848

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(CC(=O)c1c2c(n(c1)CCC#N)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18N2O4/c1-26-21(25)15-7-9-16(10-8-15)27-14-20(24)18-13-23(12-4-11-22)19-6-3-2-5-17(18)19/h2-3,5-10,13H,4,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5301 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.35944	SlogP: 3.86968	Reactive groups: 0

Topological Properties
Globularity: 0.0111811	Sterimol/B1: 2.53223	Sterimol/B2: 3.03521	Sterimol/B3: 5.47508
Sterimol/B4: 7.01319	Sterimol/L: 19.1639

Surface and Volume Properties
Accessible surface: 654.729	Positive charged surface: 393.662	Negative charged surface: 255.102	Volume: 346.5
Hydrophobic surface: 484.194	Hydrophilic surface: 170.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.