MMsINC Database Search


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MMsINC code: MMs03236872

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

[nH]1c2c(cc1C(n1nnc3c1cccc3)CCCC)cccc2

InChI:

InChI=1/C19H20N4/c1-2-3-11-19(17-13-14-8-4-5-9-15(14)20-17)23-18-12-7-6-10-16(18)21-22-23/h4-10,12-13,19-20H,2-3,11H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3031 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.82081	SlogP: 4.7877	Reactive groups: 0

Topological Properties
Globularity: 0.118794	Sterimol/B1: 2.49977	Sterimol/B2: 3.16943	Sterimol/B3: 4.45624
Sterimol/B4: 9.61615	Sterimol/L: 14.421

Surface and Volume Properties
Accessible surface: 576.726	Positive charged surface: 331.761	Negative charged surface: 239.116	Volume: 312.875
Hydrophobic surface: 492.077	Hydrophilic surface: 84.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.