MMsINC Database Search


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MMsINC code: MMs03075860

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccn(c1)C1CCCc2c1cccc2

InChI:

InChI=1/C13H14N2/c1-2-6-12-11(4-1)5-3-7-13(12)15-9-8-14-10-15/h1-2,4,6,8-10,13H,3,5,7H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1761 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.55187	SlogP: 2.90427	Reactive groups: 0

Topological Properties
Globularity: 0.147507	Sterimol/B1: 2.89673	Sterimol/B2: 3.2129	Sterimol/B3: 3.5627
Sterimol/B4: 7.20125	Sterimol/L: 11.6359

Surface and Volume Properties
Accessible surface: 402.705	Positive charged surface: 275.63	Negative charged surface: 127.075	Volume: 205.75
Hydrophobic surface: 367.929	Hydrophilic surface: 34.776

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