MMsINC Database Search


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MMsINC code: MMs03109633

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1nc(NC2CC2)c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O/c1-22-16-9-5-3-7-14(16)18-20-15-8-4-2-6-13(15)17(21-18)19-12-10-11-12/h2-9,12H,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1594 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.53056	SlogP: 3.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0218578	Sterimol/B1: 2.73571	Sterimol/B2: 2.91186	Sterimol/B3: 5.44827
Sterimol/B4: 7.13	Sterimol/L: 13.2624

Surface and Volume Properties
Accessible surface: 549.808	Positive charged surface: 347.506	Negative charged surface: 190.073	Volume: 289.875
Hydrophobic surface: 465.544	Hydrophilic surface: 84.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.