MMsINC Database Search


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MMsINC code: MMs03478660

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1cc(nc1-c1ccccc1N)C(=O)NC(C)C1CCCCC1

InChI:

InChI=1/C18H23N3O2/c1-12(13-7-3-2-4-8-13)20-17(22)16-11-23-18(21-16)14-9-5-6-10-15(14)19/h5-6,9-13H,2-4,7-8,19H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8762 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.40658	SlogP: 3.6224	Reactive groups: 0

Topological Properties
Globularity: 0.051796	Sterimol/B1: 2.40504	Sterimol/B2: 2.41912	Sterimol/B3: 4.83192
Sterimol/B4: 7.53177	Sterimol/L: 16.8424

Surface and Volume Properties
Accessible surface: 586.718	Positive charged surface: 388.4	Negative charged surface: 198.318	Volume: 312.625
Hydrophobic surface: 463.847	Hydrophilic surface: 122.871

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.