MMsINC Database Search


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MMsINC code: MMs02855436

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

Nc1ccc(cc1)C(CC=C)CC=C

InChI:

InChI=1/C13H17N/c1-3-5-11(6-4-2)12-7-9-13(14)10-8-12/h3-4,7-11H,1-2,5-6,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4686 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.9658	SlogP: 3.5046	Reactive groups: 0

Topological Properties
Globularity: 0.184391	Sterimol/B1: 2.38922	Sterimol/B2: 3.06415	Sterimol/B3: 4.44742
Sterimol/B4: 6.83344	Sterimol/L: 13.1596

Surface and Volume Properties
Accessible surface: 430.207	Positive charged surface: 278.203	Negative charged surface: 152.004	Volume: 215
Hydrophobic surface: 284.623	Hydrophilic surface: 145.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.