MMsINC Database Search


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MMsINC code: MMs03542243

Type: Neutral
Formula: C₁₈H₂₃N₅

SMILES:

[nH]1c2ncnc(NCCCCCCCc3ccccc3)c2nc1

InChI:

InChI=1/C18H23N5/c1(2-5-9-15-10-6-4-7-11-15)3-8-12-19-17-16-18(21-13-20-16)23-14-22-17/h4,6-7,10-11,13-14H,1-3,5,8-9,12H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5347 kcal/mol

Physical Properties
Molecular Weight: 309.417 g/mol	logS: -5.67168	SlogP: 3.95797	Reactive groups: 0

Topological Properties
Globularity: 0.0246515	Sterimol/B1: 3.6078	Sterimol/B2: 3.61719	Sterimol/B3: 3.61802
Sterimol/B4: 5.72795	Sterimol/L: 21.4939

Surface and Volume Properties
Accessible surface: 629.854	Positive charged surface: 481.077	Negative charged surface: 148.778	Volume: 324
Hydrophobic surface: 494.152	Hydrophilic surface: 135.702

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.