MMsINC Database Search


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MMsINC code: MMs02364423

Type: Neutral
Formula: C₁₁H₁₉N₃

SMILES:

N(Cc1ccccc1)CCNCCN

InChI:

InChI=1/C11H19N3/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11/h1-5,13-14H,6-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5422 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -0.58368	SlogP: 0.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0500716	Sterimol/B1: 2.097	Sterimol/B2: 3.61571	Sterimol/B3: 3.63664
Sterimol/B4: 4.14641	Sterimol/L: 16.7399

Surface and Volume Properties
Accessible surface: 475.236	Positive charged surface: 360.613	Negative charged surface: 114.624	Volume: 219.375
Hydrophobic surface: 367.851	Hydrophilic surface: 107.385

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02364425
NCID-ZINC01755596