MMsINC Database Search


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MMsINC code: MMs02854030

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

N(N)CC(C)c1ccccc1

InChI:

InChI=1/C9H14N2/c1-8(7-11-10)9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4287 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.29297	SlogP: 1.2534	Reactive groups: 0

Topological Properties
Globularity: 0.195047	Sterimol/B1: 1.9802	Sterimol/B2: 2.65629	Sterimol/B3: 4.52917
Sterimol/B4: 4.77084	Sterimol/L: 12.077

Surface and Volume Properties
Accessible surface: 372.555	Positive charged surface: 249.063	Negative charged surface: 123.493	Volume: 169
Hydrophobic surface: 258.486	Hydrophilic surface: 114.069

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.