MMsINC Database Search


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MMsINC code: MMs01733338

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(c1cc(N)c(N(C)C)cc1)c1cc(N)c(N(C)C)cc1

InChI:

InChI=1/C17H22N4O/c1-20(2)15-7-5-11(9-13(15)18)17(22)12-6-8-16(21(3)4)14(19)10-12/h5-10H,18-19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.129 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -2.75427	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0583318	Sterimol/B1: 2.33245	Sterimol/B2: 3.14869	Sterimol/B3: 4.72627
Sterimol/B4: 5.89374	Sterimol/L: 16.47

Surface and Volume Properties
Accessible surface: 559.175	Positive charged surface: 445.197	Negative charged surface: 113.978	Volume: 304.25
Hydrophobic surface: 422.767	Hydrophilic surface: 136.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.