MMsINC Database Search


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MMsINC code: MMs03106805

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1nc(NCc2ccccc2)ccn1

InChI:

InChI=1/C18H17N3O/c1-22-16-10-6-5-9-15(16)18-19-12-11-17(21-18)20-13-14-7-3-2-4-8-14/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)=63.2503 kcal/mol

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

Topological Properties
Globularity: 0.0356754	Sterimol/B1: 3.47961	Sterimol/B2: 3.61648	Sterimol/B3: 3.61953
Sterimol/B4: 7.01568	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 568.12	Positive charged surface: 384.965	Negative charged surface: 177.186	Volume: 293.75
Hydrophobic surface: 515.285	Hydrophilic surface: 52.835

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.