MMsINC Database Search


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MMsINC code: MMs02700336

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N(C)C2CCCCC2)c2c1cccc2C

InChI:

InChI=1/C18H22N4/c1-12-7-6-10-14-15(12)16-17(21-14)18(20-11-19-16)22(2)13-8-4-3-5-9-13/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2104 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.57685	SlogP: 4.18842	Reactive groups: 0

Topological Properties
Globularity: 0.0426238	Sterimol/B1: 2.90444	Sterimol/B2: 3.31036	Sterimol/B3: 3.43389
Sterimol/B4: 6.74983	Sterimol/L: 16.0812

Surface and Volume Properties
Accessible surface: 533.371	Positive charged surface: 391.91	Negative charged surface: 136.153	Volume: 300.875
Hydrophobic surface: 469.777	Hydrophilic surface: 63.594

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.