MMsINC Database Search


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MMsINC code: MMs00588565

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C1C2=C(Nc3c(NC2c2ccncc2)cccc3)CCC1

InChI:

InChI=1/C18H17N3O/c22-16-7-3-6-15-17(16)18(12-8-10-19-11-9-12)21-14-5-2-1-4-13(14)20-15/h1-2,4-5,8-11,18,20-21H,3,6-7H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.852 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -2.66316	SlogP: 3.7629	Reactive groups: 1

Topological Properties
Globularity: 0.20618	Sterimol/B1: 3.39629	Sterimol/B2: 3.99796	Sterimol/B3: 4.13713
Sterimol/B4: 7.96326	Sterimol/L: 12.4025

Surface and Volume Properties
Accessible surface: 488.884	Positive charged surface: 358.732	Negative charged surface: 130.152	Volume: 280.5
Hydrophobic surface: 406.295	Hydrophilic surface: 82.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.