MMsINC Database Search


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MMsINC code: MMs00275107

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N(CC#CC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6153 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.90431	SlogP: 2.43023	Reactive groups: 0

Topological Properties
Globularity: 0.0144292	Sterimol/B1: 2.37664	Sterimol/B2: 2.51207	Sterimol/B3: 3.61093
Sterimol/B4: 3.81731	Sterimol/L: 14.534

Surface and Volume Properties
Accessible surface: 409.671	Positive charged surface: 244.02	Negative charged surface: 165.65	Volume: 183.5
Hydrophobic surface: 339.811	Hydrophilic surface: 69.86

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.