MMsINC Database Search


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MMsINC code: MMs03648175

Type: Neutral
Formula: C₂₆H₁₇N₅O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc2nc3c4ncccc4c4c(nccc4)c3nc2cc1

InChI:

InChI=1/C26H17N5O/c1-15-6-9-17(10-7-15)29-26(32)16-8-11-20-21(14-16)31-25-23-19(5-3-13-28-23)18-4-2-12-27-22(18)24(25)30-20/h2-14H,1H3,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.11 kcal/mol

Physical Properties
Molecular Weight: 415.456 g/mol	logS: -6.12055	SlogP: 5.44012	Reactive groups: 0

Topological Properties
Globularity: 0.00594129	Sterimol/B1: 2.65421	Sterimol/B2: 2.88576	Sterimol/B3: 5.37246
Sterimol/B4: 6.4787	Sterimol/L: 21.3102

Surface and Volume Properties
Accessible surface: 683.128	Positive charged surface: 410.107	Negative charged surface: 263.012	Volume: 389.875
Hydrophobic surface: 563.094	Hydrophilic surface: 120.034

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.