MMsINC Database Search


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MMsINC code: MMs00892438

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

o1cccc1CNC(=O)c1cc2ncn(c2cc1)-c1cc(OC)ccc1OC

InChI:

InChI=1/C21H19N3O4/c1-26-15-6-8-20(27-2)19(11-15)24-13-23-17-10-14(5-7-18(17)24)21(25)22-12-16-4-3-9-28-16/h3-11,13H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.005 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.28881	SlogP: 3.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0977279	Sterimol/B1: 2.38003	Sterimol/B2: 3.46844	Sterimol/B3: 6.82295
Sterimol/B4: 7.53896	Sterimol/L: 18.1769

Surface and Volume Properties
Accessible surface: 666.022	Positive charged surface: 431.008	Negative charged surface: 235.014	Volume: 354.125
Hydrophobic surface: 560.772	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.