MMsINC Database Search


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MMsINC code: MMs00599728

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1N(N)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H18N4/c1-13-8-10-15(11-9-13)17-12-16(14-6-4-3-5-7-14)20-18(21-17)22(2)19/h3-12H,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3904 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -5.93015	SlogP: 3.42892	Reactive groups: 0

Topological Properties
Globularity: 0.00692586	Sterimol/B1: 2.43016	Sterimol/B2: 2.51303	Sterimol/B3: 4.90877
Sterimol/B4: 7.64965	Sterimol/L: 15.9104

Surface and Volume Properties
Accessible surface: 557.836	Positive charged surface: 335.207	Negative charged surface: 212.009	Volume: 299.625
Hydrophobic surface: 469.229	Hydrophilic surface: 88.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.