MMsINC Database Search


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MMsINC code: MMs01744910

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N(CCC)CCC)-c1ccncc1

InChI:

InChI=1/C19H22N4/c1-3-13-23(14-4-2)19-16-7-5-6-8-17(16)21-18(22-19)15-9-11-20-12-10-15/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1896 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.85857	SlogP: 4.3182	Reactive groups: 0

Topological Properties
Globularity: 0.34605	Sterimol/B1: 2.34422	Sterimol/B2: 4.68408	Sterimol/B3: 7.89732
Sterimol/B4: 8.60582	Sterimol/L: 14.3181

Surface and Volume Properties
Accessible surface: 586.817	Positive charged surface: 406.892	Negative charged surface: 172.062	Volume: 319.125
Hydrophobic surface: 500.206	Hydrophilic surface: 86.611

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.