MMsINC Database Search


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MMsINC code: MMs00862259

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(ccc1)CCc1cc(N)ccc1

InChI:

InChI=1/C13H14N2/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15-10-12/h1-5,8-10H,6-7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5382 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.02547	SlogP: 2.44894	Reactive groups: 0

Topological Properties
Globularity: 0.0260454	Sterimol/B1: 2.48104	Sterimol/B2: 2.70061	Sterimol/B3: 2.77412
Sterimol/B4: 5.68723	Sterimol/L: 14.1417

Surface and Volume Properties
Accessible surface: 430.179	Positive charged surface: 290.132	Negative charged surface: 140.047	Volume: 211.375
Hydrophobic surface: 355.694	Hydrophilic surface: 74.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.