MMsINC Database Search


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MMsINC code: MMs00528140

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

o1c(ccc1C(=O)N1CCN(CC1)c1oc2c(n1)cccc2)C(=O)c1ccccc1

InChI:

InChI=1/C23H19N3O4/c27-21(16-6-2-1-3-7-16)19-10-11-20(29-19)22(28)25-12-14-26(15-13-25)23-24-17-8-4-5-9-18(17)30-23/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.174 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.50466	SlogP: 3.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0483086	Sterimol/B1: 2.5847	Sterimol/B2: 3.06615	Sterimol/B3: 4.12709
Sterimol/B4: 9.90908	Sterimol/L: 17.458

Surface and Volume Properties
Accessible surface: 644.712	Positive charged surface: 386.911	Negative charged surface: 257.801	Volume: 370.125
Hydrophobic surface: 522.741	Hydrophilic surface: 121.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.