MMsINC Database Search


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MMsINC code: MMs02631611

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)Nc1ccccc1)C

InChI:

InChI=1/C18H18N4/c1-14-12-17(21-16-10-6-3-7-11-16)22-18(20-14)19-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2053 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.69881	SlogP: 4.40712	Reactive groups: 0

Topological Properties
Globularity: 0.0716785	Sterimol/B1: 1.969	Sterimol/B2: 3.41374	Sterimol/B3: 3.88898
Sterimol/B4: 10.8964	Sterimol/L: 14.7274

Surface and Volume Properties
Accessible surface: 576.295	Positive charged surface: 358.967	Negative charged surface: 217.328	Volume: 297.625
Hydrophobic surface: 515.458	Hydrophilic surface: 60.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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.