MMsINC Database Search


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MMsINC code: MMs00616222

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCC1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4854 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.1408	SlogP: 4.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0590002	Sterimol/B1: 2.52771	Sterimol/B2: 3.42851	Sterimol/B3: 3.50285
Sterimol/B4: 11.4865	Sterimol/L: 13.4976

Surface and Volume Properties
Accessible surface: 556.365	Positive charged surface: 377.095	Negative charged surface: 168.198	Volume: 309.375
Hydrophobic surface: 504.92	Hydrophilic surface: 51.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.