MMsINC Database Search


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MMsINC code: MMs02761880

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H18N4O2/c1-13-14-5-2-3-6-15(14)24-16(13)17(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.965 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.55893	SlogP: 2.49362	Reactive groups: 0

Topological Properties
Globularity: 0.0504269	Sterimol/B1: 2.25504	Sterimol/B2: 2.64986	Sterimol/B3: 4.44921
Sterimol/B4: 7.67206	Sterimol/L: 16.9138

Surface and Volume Properties
Accessible surface: 562.843	Positive charged surface: 413.505	Negative charged surface: 143.937	Volume: 306
Hydrophobic surface: 504.004	Hydrophilic surface: 58.839

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.