MMsINC Database Search


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MMsINC code: MMs02815664

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1c(-c2ccccc2)c(CCCNc2ccccc2)c(nc1N)N

InChI:

InChI=1/C19H21N5/c20-18-16(12-7-13-22-15-10-5-2-6-11-15)17(23-19(21)24-18)14-8-3-1-4-9-14/h1-6,8-11,22H,7,12-13H2,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0868 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.86528	SlogP: 3.35267	Reactive groups: 0

Topological Properties
Globularity: 0.105974	Sterimol/B1: 2.49957	Sterimol/B2: 3.49967	Sterimol/B3: 4.37722
Sterimol/B4: 9.64919	Sterimol/L: 17.072

Surface and Volume Properties
Accessible surface: 606.878	Positive charged surface: 388.659	Negative charged surface: 216.351	Volume: 322.625
Hydrophobic surface: 417.307	Hydrophilic surface: 189.571

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.