MMsINC Database Search


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MMsINC code: MMs03309251

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

Oc1cc(ccc1N(CC)CC)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C17H20N4O2/c1-3-21(4-2)15-8-7-13(10-16(15)22)11-19-20-17(23)14-6-5-9-18-12-14/h5-12,22H,3-4H2,1-2H3,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.053 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.49989	SlogP: 2.3973	Reactive groups: 0

Topological Properties
Globularity: 0.0461472	Sterimol/B1: 2.40801	Sterimol/B2: 4.10692	Sterimol/B3: 4.19821
Sterimol/B4: 6.0427	Sterimol/L: 19.1836

Surface and Volume Properties
Accessible surface: 593.648	Positive charged surface: 409.046	Negative charged surface: 184.602	Volume: 311.625
Hydrophobic surface: 406.208	Hydrophilic surface: 187.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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.