MMsINC Database Search


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MMsINC code: MMs00854399

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1C)-c1ccncc1

InChI:

InChI=1/C19H20N4/c1-14-6-4-5-13-23(14)19-16-7-2-3-8-17(16)21-18(22-19)15-9-11-20-12-10-15/h2-3,7-12,14H,4-6,13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1066 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.88197	SlogP: 4.0706	Reactive groups: 0

Topological Properties
Globularity: 0.143558	Sterimol/B1: 2.35415	Sterimol/B2: 5.49944	Sterimol/B3: 6.17673
Sterimol/B4: 7.23036	Sterimol/L: 14.1334

Surface and Volume Properties
Accessible surface: 548.129	Positive charged surface: 381.849	Negative charged surface: 158.009	Volume: 309.125
Hydrophobic surface: 487.426	Hydrophilic surface: 60.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.