MMsINC Database Search


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MMsINC code: MMs03022823

Type: Neutral
Formula: C₁₁H₁₉N₃

SMILES:

n1ccccc1NCCN(CC)CC

InChI:

InChI=1/C11H19N3/c1-3-14(4-2)10-9-13-11-7-5-6-8-12-11/h5-8H,3-4,9-10H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2792 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -0.78677	SlogP: 1.8353	Reactive groups: 0

Topological Properties
Globularity: 0.0671293	Sterimol/B1: 2.42186	Sterimol/B2: 3.23337	Sterimol/B3: 3.47713
Sterimol/B4: 6.20423	Sterimol/L: 13.5964

Surface and Volume Properties
Accessible surface: 446.261	Positive charged surface: 336.537	Negative charged surface: 109.725	Volume: 215.75
Hydrophobic surface: 355.985	Hydrophilic surface: 90.276

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

MMs03022824
PUBCHEM-ZINC03614989