MMsINC Database Search


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MMsINC code: MMs00144021

Type: Neutral
Formula: C₂₂H₂₀N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N6O/c29-22(17-7-3-1-4-8-17)27-13-11-26(12-14-27)20-19-15-25-28(21(19)24-16-23-20)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.414 kcal/mol

Physical Properties
Molecular Weight: 384.443 g/mol	logS: -5.27482	SlogP: 2.7779	Reactive groups: 0

Topological Properties
Globularity: 0.0457761	Sterimol/B1: 2.45733	Sterimol/B2: 3.37883	Sterimol/B3: 4.1667
Sterimol/B4: 7.67935	Sterimol/L: 18.6358

Surface and Volume Properties
Accessible surface: 643.375	Positive charged surface: 417.918	Negative charged surface: 220.785	Volume: 366.375
Hydrophobic surface: 537.042	Hydrophilic surface: 106.333

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.