MMsINC Database Search


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MMsINC code: MMs02318420

Type: Neutral
Formula: C₁₄H₂₃N₃

SMILES:

N(CCNC(=N)c1ccccc1C)(CC)CC

InChI:

InChI=1/C14H23N3/c1-4-17(5-2)11-10-16-14(15)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6608 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.758	SlogP: 2.25179	Reactive groups: 0

Topological Properties
Globularity: 0.0506735	Sterimol/B1: 2.81364	Sterimol/B2: 3.50265	Sterimol/B3: 3.69171
Sterimol/B4: 5.34461	Sterimol/L: 15.1961

Surface and Volume Properties
Accessible surface: 515.5	Positive charged surface: 357.524	Negative charged surface: 157.976	Volume: 263.25
Hydrophobic surface: 416.551	Hydrophilic surface: 98.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02318421
NCID-ZINC01685206