MMsINC Database Search


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MMsINC code: MMs00890786

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1n(c2N=C3N(C=CC=C3C)C(=O)c2c1)C

InChI:

InChI=1/C21H18N4O4/c1-12-4-3-7-25-18(12)23-19-14(21(25)27)9-15(24(19)2)20(26)22-10-13-5-6-16-17(8-13)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7121 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -3.70018	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0316943	Sterimol/B1: 3.14756	Sterimol/B2: 4.16031	Sterimol/B3: 4.4197
Sterimol/B4: 6.19896	Sterimol/L: 19.5072

Surface and Volume Properties
Accessible surface: 644.21	Positive charged surface: 402.771	Negative charged surface: 241.44	Volume: 351
Hydrophobic surface: 494.495	Hydrophilic surface: 149.715

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.