MMsINC Database Search


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MMsINC code: MMs02701241

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CCC2)(C)C)c2c1cc(cc2)C

InChI:

InChI=1/C18H22N4/c1-12-5-6-13-14(9-12)21-16-15(13)19-11-20-17(16)22-8-4-7-18(2,3)10-22/h5-6,9,11,21H,4,7-8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1268 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.2634	SlogP: 4.04592	Reactive groups: 0

Topological Properties
Globularity: 0.0500149	Sterimol/B1: 2.45427	Sterimol/B2: 3.66144	Sterimol/B3: 3.67174
Sterimol/B4: 7.56077	Sterimol/L: 16.247

Surface and Volume Properties
Accessible surface: 543.159	Positive charged surface: 377.641	Negative charged surface: 160.504	Volume: 300.375
Hydrophobic surface: 427.613	Hydrophilic surface: 115.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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.