MMsINC Database Search


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MMsINC code: MMs02802814

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(N(C=O)c2n3c(nc2CC)C=CC=C3)cc1

InChI:

InChI=1/C17H17N3O2/c1-3-15-17(19-11-5-4-6-16(19)18-15)20(12-21)13-7-9-14(22-2)10-8-13/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.356 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.30876	SlogP: 3.24607	Reactive groups: 0

Topological Properties
Globularity: 0.125033	Sterimol/B1: 2.38534	Sterimol/B2: 3.51103	Sterimol/B3: 4.84462
Sterimol/B4: 8.63759	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 525.497	Positive charged surface: 336.445	Negative charged surface: 189.051	Volume: 290.5
Hydrophobic surface: 436.449	Hydrophilic surface: 89.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.