MMsINC Database Search


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MMsINC code: MMs02610710

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N(CC)CC)-c1ccncc1

InChI:

InChI=1/C19H20N4/c1-3-23(4-2)18-14-17(15-10-12-20-13-11-15)21-19(22-18)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7855 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.00353	SlogP: 4.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0523009	Sterimol/B1: 2.09898	Sterimol/B2: 3.74463	Sterimol/B3: 4.48593
Sterimol/B4: 9.93673	Sterimol/L: 14.4607

Surface and Volume Properties
Accessible surface: 562.535	Positive charged surface: 371.285	Negative charged surface: 180.423	Volume: 315.625
Hydrophobic surface: 460.857	Hydrophilic surface: 101.678

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.