MMsINC Database Search


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MMsINC code: MMs00838914

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

o1nc(nc1CNc1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C17H17N3O/c1-2-13-8-10-15(11-9-13)18-12-16-19-17(20-21-16)14-6-4-3-5-7-14/h3-11,18H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9086 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.73723	SlogP: 4.17747	Reactive groups: 0

Topological Properties
Globularity: 0.0370571	Sterimol/B1: 3.31873	Sterimol/B2: 3.47478	Sterimol/B3: 3.78897
Sterimol/B4: 4.44092	Sterimol/L: 19.5397

Surface and Volume Properties
Accessible surface: 556.928	Positive charged surface: 324.892	Negative charged surface: 232.036	Volume: 280.5
Hydrophobic surface: 460.527	Hydrophilic surface: 96.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.