MMsINC Database Search


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MMsINC code: MMs01747802

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCC1)-c1ncccc1

InChI:

InChI=1/C17H16N4/c1-2-8-14-13(7-1)17(21-11-5-6-12-21)20-16(19-14)15-9-3-4-10-18-15/h1-4,7-10H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.393 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.32179	SlogP: 3.292	Reactive groups: 0

Topological Properties
Globularity: 0.0669629	Sterimol/B1: 3.28718	Sterimol/B2: 3.43723	Sterimol/B3: 3.46951
Sterimol/B4: 8.68027	Sterimol/L: 12.9808

Surface and Volume Properties
Accessible surface: 517.1	Positive charged surface: 359.618	Negative charged surface: 153.856	Volume: 276.5
Hydrophobic surface: 463.282	Hydrophilic surface: 53.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.