MMsINC Database Search


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MMsINC code: MMs02827635

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

N(N)C(CC)c1ccccc1

InChI:

InChI=1/C9H14N2/c1-2-9(11-10)8-6-4-3-5-7-8/h3-7,9,11H,2,10H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9881 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.55871	SlogP: 1.6965	Reactive groups: 0

Topological Properties
Globularity: 0.176378	Sterimol/B1: 2.34792	Sterimol/B2: 2.64854	Sterimol/B3: 3.90114
Sterimol/B4: 4.82799	Sterimol/L: 10.8975

Surface and Volume Properties
Accessible surface: 364.208	Positive charged surface: 236.856	Negative charged surface: 127.352	Volume: 167.625
Hydrophobic surface: 268.268	Hydrophilic surface: 95.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.