MMsINC Database Search


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MMsINC code: MMs02250981

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1c(cccc1C(CCC#N)CCC#N)C(CCC#N)CCC#N

InChI:

InChI=1/C19H21N5/c20-12-2-6-16(7-3-13-21)18-10-1-11-19(24-18)17(8-4-14-22)9-5-15-23/h1,10-11,16-17H,2-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4359 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -2.096	SlogP: 4.46394	Reactive groups: 0

Topological Properties
Globularity: 0.159456	Sterimol/B1: 2.56464	Sterimol/B2: 6.43154	Sterimol/B3: 6.5515
Sterimol/B4: 6.64932	Sterimol/L: 17.0524

Surface and Volume Properties
Accessible surface: 628.54	Positive charged surface: 386.108	Negative charged surface: 242.432	Volume: 334
Hydrophobic surface: 302.984	Hydrophilic surface: 325.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.