MMsINC Database Search


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MMsINC code: MMs02289114

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CC(C(CCC)C)c1ccccc1

InChI:

InChI=1/C13H17N/c1-3-7-11(2)13(10-14)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7H2,1-2H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9915 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -4.05993	SlogP: 3.72998	Reactive groups: 0

Topological Properties
Globularity: 0.132014	Sterimol/B1: 3.3826	Sterimol/B2: 3.626	Sterimol/B3: 3.77405
Sterimol/B4: 4.76426	Sterimol/L: 13.5161

Surface and Volume Properties
Accessible surface: 428.659	Positive charged surface: 260.074	Negative charged surface: 168.585	Volume: 213
Hydrophobic surface: 325.855	Hydrophilic surface: 102.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.