MMsINC Database Search


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MMsINC code: MMs00593723

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NCCc1ccccc1

InChI:

InChI=1/C17H17N3/c1-13-7-8-16-15(11-13)17(20-12-19-16)18-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8044 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.54543	SlogP: 3.59279	Reactive groups: 0

Topological Properties
Globularity: 0.0473704	Sterimol/B1: 2.11813	Sterimol/B2: 3.6172	Sterimol/B3: 3.61865
Sterimol/B4: 8.07473	Sterimol/L: 16.5389

Surface and Volume Properties
Accessible surface: 529.943	Positive charged surface: 334.339	Negative charged surface: 190.294	Volume: 273.5
Hydrophobic surface: 447.892	Hydrophilic surface: 82.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.