MMsINC Database Search


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MMsINC code: MMs01533836

Type: Neutral
Formula: C₉H₁₉N₃O

SMILES:

O=C(NCCC)CN1CCNCC1

InChI:

InChI=1/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9059 kcal/mol

Physical Properties
Molecular Weight: 185.271 g/mol	logS: -0.10576	SlogP: -0.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0428738	Sterimol/B1: 2.89496	Sterimol/B2: 3.33297	Sterimol/B3: 3.47322
Sterimol/B4: 4.12948	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 427.257	Positive charged surface: 369.434	Negative charged surface: 57.8238	Volume: 197.625
Hydrophobic surface: 328.596	Hydrophilic surface: 98.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01533837
ENAMINE-ZINC04205813