MMsINC Database Search


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MMsINC code: MMs01984439

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

O(C(=O)c1cccnc1)CCn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C22H16N4O2/c27-22(15-6-5-11-23-14-15)28-13-12-26-19-10-4-1-7-16(19)20-21(26)25-18-9-3-2-8-17(18)24-20/h1-11,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.309 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -5.31102	SlogP: 4.2561	Reactive groups: 0

Topological Properties
Globularity: 0.0436118	Sterimol/B1: 2.55857	Sterimol/B2: 3.4603	Sterimol/B3: 3.65288
Sterimol/B4: 11.1344	Sterimol/L: 17.7823

Surface and Volume Properties
Accessible surface: 643.359	Positive charged surface: 393.061	Negative charged surface: 244.455	Volume: 346.25
Hydrophobic surface: 548.679	Hydrophilic surface: 94.68

Pharmacophoric Properties
Hydrogen bond donors: 0	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.