MMsINC Database Search


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MMsINC code: MMs02220196

Type: Neutral
Formula: C₂₀H₃₂N₅+

SMILES:

[NH+](CCCC(Nc1ncnc2ncc3CCCCc3c12)C)(CC)CC

InChI:

InChI=1/C20H31N5/c1-4-25(5-2)12-8-9-15(3)24-20-18-17-11-7-6-10-16(17)13-21-19(18)22-14-23-20/h13-15H,4-12H2,1-3H3,(H,21,22,23,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.115 kcal/mol

Physical Properties
Molecular Weight: 342.511 g/mol	logS: -5.04252	SlogP: 2.40884	Reactive groups: 0

Topological Properties
Globularity: 0.128842	Sterimol/B1: 3.71051	Sterimol/B2: 4.73622	Sterimol/B3: 5.23359
Sterimol/B4: 6.30266	Sterimol/L: 16.0244

Surface and Volume Properties
Accessible surface: 644.56	Positive charged surface: 510.579	Negative charged surface: 129.366	Volume: 371.75
Hydrophobic surface: 478.668	Hydrophilic surface: 165.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02220197
NCID-ZINC01556828