MMsINC Database Search


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MMsINC code: MMs01847980

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O1C(CN(CC1C)c1ncnc2c1n(c1c2cc(OC)cc1)C)C

InChI:

InChI=1/C18H22N4O2/c1-11-8-22(9-12(2)24-11)18-17-16(19-10-20-18)14-7-13(23-4)5-6-15(14)21(17)3/h5-7,10-12H,8-9H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.018 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.52208	SlogP: 3.1029	Reactive groups: 0

Topological Properties
Globularity: 0.10705	Sterimol/B1: 2.34778	Sterimol/B2: 3.19495	Sterimol/B3: 6.66865
Sterimol/B4: 7.18306	Sterimol/L: 16.9726

Surface and Volume Properties
Accessible surface: 578.374	Positive charged surface: 436.478	Negative charged surface: 135.735	Volume: 318.375
Hydrophobic surface: 449.944	Hydrophilic surface: 128.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.