MMsINC Database Search


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MMsINC code: MMs01958763

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(CC(=O)NCCOC)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C23H19N3O4/c1-29-11-10-24-20(27)13-30-14-6-7-19-18(12-14)16-8-9-25-21-15-4-2-3-5-17(15)23(28)26(19)22(16)21/h2-9,12H,10-11,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.932 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.42781	SlogP: 2.9998	Reactive groups: 0

Topological Properties
Globularity: 0.00682548	Sterimol/B1: 2.40117	Sterimol/B2: 3.21424	Sterimol/B3: 3.53117
Sterimol/B4: 7.59954	Sterimol/L: 22.2359

Surface and Volume Properties
Accessible surface: 688.504	Positive charged surface: 448.058	Negative charged surface: 221.437	Volume: 371.25
Hydrophobic surface: 572.8	Hydrophilic surface: 115.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.