MMsINC Database Search


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MMsINC code: MMs02275944

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1cc2nc(C)c(C)c(NCCCN(C)C)c2cc1

InChI:

InChI=1/C16H22N4O2/c1-11-12(2)18-15-10-13(20(21)22)6-7-14(15)16(11)17-8-5-9-19(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.253 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -3.13363	SlogP: 3.12344	Reactive groups: 0

Topological Properties
Globularity: 0.0518875	Sterimol/B1: 2.84627	Sterimol/B2: 3.13388	Sterimol/B3: 4.04973
Sterimol/B4: 8.34174	Sterimol/L: 16.8434

Surface and Volume Properties
Accessible surface: 563.504	Positive charged surface: 371.369	Negative charged surface: 187.661	Volume: 298.375
Hydrophobic surface: 448.193	Hydrophilic surface: 115.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02275945
NCID-ZINC01630814