MMsINC Database Search


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MMsINC code: MMs01751012

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c2nc3c(nc2n(CCC(C)C)c1-c1cc(ccc1)C)cccc3

InChI:

InChI=1/C21H22N4/c1-14(2)11-12-25-20(16-8-6-7-15(3)13-16)24-19-21(25)23-18-10-5-4-9-17(18)22-19/h4-10,13-14H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.209 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -8.19091	SlogP: 5.26742	Reactive groups: 0

Topological Properties
Globularity: 0.0449728	Sterimol/B1: 2.29557	Sterimol/B2: 3.14287	Sterimol/B3: 3.55067
Sterimol/B4: 10.4805	Sterimol/L: 16.0492

Surface and Volume Properties
Accessible surface: 602.251	Positive charged surface: 371.518	Negative charged surface: 230.733	Volume: 337.75
Hydrophobic surface: 503.815	Hydrophilic surface: 98.436

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.