MMsINC Database Search


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MMsINC code: MMs02131090

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(NCc2ccc(cc2)C)ccc1

InChI:

InChI=1/C13H14N2/c1-11-4-6-12(7-5-11)9-15-13-3-2-8-14-10-13/h2-8,10,15H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0163 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.16502	SlogP: 3.26852	Reactive groups: 0

Topological Properties
Globularity: 0.0717732	Sterimol/B1: 3.24395	Sterimol/B2: 3.61493	Sterimol/B3: 3.62323
Sterimol/B4: 3.99455	Sterimol/L: 15.1686

Surface and Volume Properties
Accessible surface: 443.825	Positive charged surface: 291.332	Negative charged surface: 152.493	Volume: 213.25
Hydrophobic surface: 408.055	Hydrophilic surface: 35.77

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.