MMsINC Database Search


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MMsINC code: MMs02241766

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2n(ncc2cc(CCc2ccccc2)c1C)C

InChI:

InChI=1/C16H17N3/c1-12-14(9-8-13-6-4-3-5-7-13)10-15-11-17-19(2)16(15)18-12/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0666 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.03177	SlogP: 3.42106	Reactive groups: 0

Topological Properties
Globularity: 0.0255605	Sterimol/B1: 2.21709	Sterimol/B2: 2.50657	Sterimol/B3: 3.25375
Sterimol/B4: 7.17968	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 500.397	Positive charged surface: 341.024	Negative charged surface: 154.078	Volume: 263
Hydrophobic surface: 475.362	Hydrophilic surface: 25.035

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.