MMsINC Database Search


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MMsINC code: MMs02436729

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N(/N(C)C)=C/C=C\c1ccccc1

InChI:

InChI=1/C11H14N2/c1-13(2)12-10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6-,12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9399 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -1.76445	SlogP: 2.2472	Reactive groups: 0

Topological Properties
Globularity: 0.059805	Sterimol/B1: 2.42618	Sterimol/B2: 2.82602	Sterimol/B3: 3.89872
Sterimol/B4: 5.06055	Sterimol/L: 12.8746

Surface and Volume Properties
Accessible surface: 405.617	Positive charged surface: 288.041	Negative charged surface: 117.576	Volume: 194
Hydrophobic surface: 376.996	Hydrophilic surface: 28.621

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.