MMsINC Database Search


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MMsINC code: MMs02202285

Type: Tautomer
Formula: C₁₈H₂₈N₂

SMILES:

NC(=N)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C18H28N2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H3,19,20)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3302 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -7.36184	SlogP: 4.82477	Reactive groups: 0

Topological Properties
Globularity: 0.0675892	Sterimol/B1: 2.17658	Sterimol/B2: 3.52309	Sterimol/B3: 3.76375
Sterimol/B4: 8.19454	Sterimol/L: 16.3792

Surface and Volume Properties
Accessible surface: 561.745	Positive charged surface: 404.286	Negative charged surface: 157.458	Volume: 304.5
Hydrophobic surface: 423.599	Hydrophilic surface: 138.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02202284
NANOSIN-ZINC02566821