MMsINC Database Search


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MMsINC code: MMs02881956

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

o1c2c(nc1NCCCCNc1oc3c(n1)cccc3)cccc2

InChI:

InChI=1/C18H18N4O2/c1-3-9-15-13(7-1)21-17(23-15)19-11-5-6-12-20-18-22-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.399 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -5.63918	SlogP: 4.2732	Reactive groups: 0

Topological Properties
Globularity: 0.00435098	Sterimol/B1: 2.37475	Sterimol/B2: 2.37608	Sterimol/B3: 3.70611
Sterimol/B4: 4.28996	Sterimol/L: 22.5751

Surface and Volume Properties
Accessible surface: 633.999	Positive charged surface: 411.668	Negative charged surface: 222.331	Volume: 309.25
Hydrophobic surface: 480.092	Hydrophilic surface: 153.907

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.