MMsINC Database Search


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MMsINC code: MMs03110004

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc(NCc2ccccc2)ccn1

InChI:

InChI=1/C18H17N3O/c1-22-16-9-5-8-15(12-16)18-19-11-10-17(21-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1307 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.8994	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0312805	Sterimol/B1: 3.61581	Sterimol/B2: 3.61918	Sterimol/B3: 4.32554
Sterimol/B4: 5.84107	Sterimol/L: 18.8517

Surface and Volume Properties
Accessible surface: 574.154	Positive charged surface: 378.901	Negative charged surface: 189.288	Volume: 296.625
Hydrophobic surface: 510.001	Hydrophilic surface: 64.153

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.