MMsINC Database Search


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MMsINC code: MMs02115762

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(cccc2)/C(=N/C(=O)c2ccc(cc2)C)/N1CC

InChI:

InChI=1/C18H17N3O2/c1-3-21-16(14-6-4-5-7-15(14)19-18(21)23)20-17(22)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,19,23)/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2307 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.88302	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.0952333	Sterimol/B1: 2.57389	Sterimol/B2: 2.98223	Sterimol/B3: 4.45005
Sterimol/B4: 9.38971	Sterimol/L: 14.4194

Surface and Volume Properties
Accessible surface: 537.24	Positive charged surface: 320.975	Negative charged surface: 216.264	Volume: 293
Hydrophobic surface: 421.811	Hydrophilic surface: 115.429

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.