MMsINC Database Search


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MMsINC code: MMs03054223

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(c2CCCCNc2nc1N)-c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2914 kcal/mol

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

Topological Properties
Globularity: 0.0502156	Sterimol/B1: 3.01246	Sterimol/B2: 3.27813	Sterimol/B3: 3.62327
Sterimol/B4: 7.11533	Sterimol/L: 14.957

Surface and Volume Properties
Accessible surface: 528.782	Positive charged surface: 345.894	Negative charged surface: 168.48	Volume: 284.375
Hydrophobic surface: 380.305	Hydrophilic surface: 148.477

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.