MMsINC Database Search


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MMsINC code: MMs02322227

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N(CC=C)(CC=C)c1ccccc1

InChI:

InChI=1/C12H15N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.644 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.30475	SlogP: 2.865	Reactive groups: 0

Topological Properties
Globularity: 0.147156	Sterimol/B1: 2.54137	Sterimol/B2: 2.57349	Sterimol/B3: 3.34148
Sterimol/B4: 7.32439	Sterimol/L: 11.1926

Surface and Volume Properties
Accessible surface: 405.825	Positive charged surface: 238.561	Negative charged surface: 167.264	Volume: 200.375
Hydrophobic surface: 301.451	Hydrophilic surface: 104.374

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