MMsINC Database Search


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MMsINC code: MMs00118000

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C10H14N2/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3618 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.58555	SlogP: 1.869	Reactive groups: 0

Topological Properties
Globularity: 0.0548795	Sterimol/B1: 2.45352	Sterimol/B2: 2.58705	Sterimol/B3: 3.38535
Sterimol/B4: 4.82585	Sterimol/L: 11.6214

Surface and Volume Properties
Accessible surface: 367.684	Positive charged surface: 266.854	Negative charged surface: 100.83	Volume: 172.625
Hydrophobic surface: 290.583	Hydrophilic surface: 77.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.