MMsINC Database Search


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MMsINC code: MMs00013124

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N#Cc1ccc(cc1)CCCC

InChI:

InChI=1/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9124 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -3.75539	SlogP: 2.90085	Reactive groups: 0

Topological Properties
Globularity: 0.0831178	Sterimol/B1: 2.11437	Sterimol/B2: 3.62842	Sterimol/B3: 3.63128
Sterimol/B4: 4.04103	Sterimol/L: 14.2925

Surface and Volume Properties
Accessible surface: 397.098	Positive charged surface: 245.806	Negative charged surface: 151.292	Volume: 183
Hydrophobic surface: 294.88	Hydrophilic surface: 102.218

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.