MMsINC Database Search


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MMsINC code: MMs00866840

Type: Neutral
Formula: C₂₂H₂₀N₆O

SMILES:

Oc1n(nc(C)c1Cc1ccccc1)-c1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C22H20N6O/c1-3-27-18-12-8-7-11-16(18)19-20(27)23-22(25-24-19)28-21(29)17(14(2)26-28)13-15-9-5-4-6-10-15/h4-12,29H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.862 kcal/mol

Physical Properties
Molecular Weight: 384.443 g/mol	logS: -6.19294	SlogP: 4.05629	Reactive groups: 0

Topological Properties
Globularity: 0.0498152	Sterimol/B1: 2.50306	Sterimol/B2: 3.61941	Sterimol/B3: 4.325
Sterimol/B4: 7.92526	Sterimol/L: 18.1905

Surface and Volume Properties
Accessible surface: 657.229	Positive charged surface: 380.862	Negative charged surface: 270.397	Volume: 370.125
Hydrophobic surface: 531.624	Hydrophilic surface: 125.605

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.