MMsINC Database Search


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MMsINC code: MMs01748122

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.266 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.03878	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0651465	Sterimol/B1: 3.62327	Sterimol/B2: 3.62524	Sterimol/B3: 4.18555
Sterimol/B4: 8.78996	Sterimol/L: 15.1664

Surface and Volume Properties
Accessible surface: 561.641	Positive charged surface: 393.338	Negative charged surface: 164.607	Volume: 312.625
Hydrophobic surface: 491.097	Hydrophilic surface: 70.544

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.