MMsINC Database Search


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MMsINC code: MMs02610546

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N1CCCCC1)-c1ncccc1

InChI:

InChI=1/C19H19N5/c1-4-12-24(13-5-1)18-14-17(16-6-2-3-9-21-16)22-19(23-18)15-7-10-20-11-8-15/h2-3,6-11,14H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8156 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.81392	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0296104	Sterimol/B1: 3.04742	Sterimol/B2: 3.21334	Sterimol/B3: 4.35211
Sterimol/B4: 9.43826	Sterimol/L: 14.8985

Surface and Volume Properties
Accessible surface: 573.281	Positive charged surface: 414.584	Negative charged surface: 153.161	Volume: 314.5
Hydrophobic surface: 505.843	Hydrophilic surface: 67.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.