MMsINC Database Search


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MMsINC code: MMs01273403

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc(C(=O)c2cc3CN(CCCC)C(=O)Nc3nc2)c(O)cc1

InChI:

InChI=1/C19H21N3O4/c1-3-4-7-22-11-13-8-12(10-20-18(13)21-19(22)25)17(24)15-9-14(26-2)5-6-16(15)23/h5-6,8-10,23H,3-4,7,11H2,1-2H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8391 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.30316	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0722081	Sterimol/B1: 2.85123	Sterimol/B2: 2.87354	Sterimol/B3: 4.9991
Sterimol/B4: 8.55099	Sterimol/L: 16.2876

Surface and Volume Properties
Accessible surface: 625.384	Positive charged surface: 445.54	Negative charged surface: 179.843	Volume: 335.375
Hydrophobic surface: 423.013	Hydrophilic surface: 202.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.