MMsINC Database Search


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MMsINC code: MMs03054215

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(c2CCCCNc2nc1N)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H18N4/c19-18-21-16(15-9-3-4-11-20-17(15)22-18)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10H,3-4,9,11H2,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1606 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -5.57855	SlogP: 3.62717	Reactive groups: 0

Topological Properties
Globularity: 0.124196	Sterimol/B1: 2.3241	Sterimol/B2: 4.75045	Sterimol/B3: 5.25015
Sterimol/B4: 5.5995	Sterimol/L: 13.9687

Surface and Volume Properties
Accessible surface: 515.937	Positive charged surface: 343.67	Negative charged surface: 160.871	Volume: 287.125
Hydrophobic surface: 375.263	Hydrophilic surface: 140.674

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.