MMsINC Database Search


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MMsINC code: MMs02213528

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1ccccc1CCn1cccc1

InChI:

InChI=1/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8424 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -0.44626	SlogP: 2.39217	Reactive groups: 0

Topological Properties
Globularity: 0.0442135	Sterimol/B1: 2.6097	Sterimol/B2: 2.81369	Sterimol/B3: 3.12547
Sterimol/B4: 4.7785	Sterimol/L: 13.2925

Surface and Volume Properties
Accessible surface: 400.748	Positive charged surface: 252.215	Negative charged surface: 148.532	Volume: 183.875
Hydrophobic surface: 361.445	Hydrophilic surface: 39.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.