MMsINC Database Search


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MMsINC code: MMs02654590

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13(14-8-4-2-5-9-14)19-17(22)12-16-20-18(23-21-16)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9416 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.48644	SlogP: 3.25197	Reactive groups: 0

Topological Properties
Globularity: 0.0498241	Sterimol/B1: 2.02564	Sterimol/B2: 3.58571	Sterimol/B3: 3.9445
Sterimol/B4: 6.25553	Sterimol/L: 19.4013

Surface and Volume Properties
Accessible surface: 592.414	Positive charged surface: 326.602	Negative charged surface: 265.811	Volume: 298.75
Hydrophobic surface: 486.783	Hydrophilic surface: 105.631

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