MMsINC Database Search


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MMsINC code: MMs02696836

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1c(cccc1Nc1nc2c(n1C(CCC)C)cccc2)C

InChI:

InChI=1/C18H22N4/c1-4-8-14(3)22-16-11-6-5-10-15(16)20-18(22)21-17-12-7-9-13(2)19-17/h5-7,9-12,14H,4,8H2,1-3H3,(H,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5186 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.65857	SlogP: 4.93992	Reactive groups: 0

Topological Properties
Globularity: 0.0945096	Sterimol/B1: 2.45546	Sterimol/B2: 2.46361	Sterimol/B3: 5.62182
Sterimol/B4: 10.2951	Sterimol/L: 13.7527

Surface and Volume Properties
Accessible surface: 572.509	Positive charged surface: 364.927	Negative charged surface: 207.582	Volume: 309.5
Hydrophobic surface: 493.722	Hydrophilic surface: 78.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.