MMsINC Database Search


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MMsINC code: MMs00979732

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N1CCCC1

InChI:

InChI=1/C18H17N3O/c22-17-15-10-4-5-11-16(15)19-18(20-12-6-7-13-20)21(17)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5339 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.19693	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.105091	Sterimol/B1: 2.097	Sterimol/B2: 3.57318	Sterimol/B3: 3.67966
Sterimol/B4: 8.24963	Sterimol/L: 13.3664

Surface and Volume Properties
Accessible surface: 513.746	Positive charged surface: 332.972	Negative charged surface: 180.773	Volume: 286.25
Hydrophobic surface: 463.834	Hydrophilic surface: 49.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.