MMsINC Database Search


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MMsINC code: MMs03240558

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(CC)c1cc2N3CCN=C3N(c2cc1)Cc1ccccc1

InChI:

InChI=1/C18H19N3O/c1-2-22-15-8-9-16-17(12-15)20-11-10-19-18(20)21(16)13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6352 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.78367	SlogP: 3.5479	Reactive groups: 0

Topological Properties
Globularity: 0.08206	Sterimol/B1: 2.95355	Sterimol/B2: 4.40134	Sterimol/B3: 4.91928
Sterimol/B4: 6.94736	Sterimol/L: 15.4066

Surface and Volume Properties
Accessible surface: 549.799	Positive charged surface: 389.555	Negative charged surface: 160.244	Volume: 296
Hydrophobic surface: 483.037	Hydrophilic surface: 66.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.