MMsINC Database Search


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MMsINC code: MMs02264846

Type: Neutral
Formula: C₁₆H₂₁N₄+

SMILES:

[NH+](CCn1c2c(c3c1ccnc3)cncc2)(CC)CC

InChI:

InChI=1/C16H20N4/c1-3-19(4-2)9-10-20-15-5-7-17-11-13(15)14-12-18-8-6-16(14)20/h5-8,11-12H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.971 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -1.42711	SlogP: 1.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0737187	Sterimol/B1: 3.03758	Sterimol/B2: 3.59957	Sterimol/B3: 3.92389
Sterimol/B4: 7.8836	Sterimol/L: 13.6966

Surface and Volume Properties
Accessible surface: 509.59	Positive charged surface: 389.154	Negative charged surface: 108.996	Volume: 285.75
Hydrophobic surface: 412.647	Hydrophilic surface: 96.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs02264847
NCID-ZINC01615082