MMsINC Database Search


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MMsINC code: MMs03547810

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(nc(N2CC2)cc1N1CC1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N4/c1-2-4-14-11-15(6-5-13(14)3-1)18-19-16(21-7-8-21)12-17(20-18)22-9-10-22/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.398 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.6263	SlogP: 2.9368	Reactive groups: 1

Topological Properties
Globularity: 0.0321417	Sterimol/B1: 3.15825	Sterimol/B2: 3.19697	Sterimol/B3: 4.96418
Sterimol/B4: 6.48887	Sterimol/L: 14.4866

Surface and Volume Properties
Accessible surface: 539.052	Positive charged surface: 273.832	Negative charged surface: 248.613	Volume: 288.875
Hydrophobic surface: 500.721	Hydrophilic surface: 38.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.