MMsINC Database Search


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MMsINC code: MMs01529867

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

N(CCC)c1ccccc1N

InChI:

InChI=1/C9H14N2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,11H,2,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7589 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.4312	SlogP: 2.0907	Reactive groups: 0

Topological Properties
Globularity: 0.0244806	Sterimol/B1: 2.37635	Sterimol/B2: 2.37937	Sterimol/B3: 4.05643
Sterimol/B4: 4.58763	Sterimol/L: 12.3797

Surface and Volume Properties
Accessible surface: 373.357	Positive charged surface: 256.564	Negative charged surface: 116.793	Volume: 167.375
Hydrophobic surface: 284.441	Hydrophilic surface: 88.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: no related molecules available.