MMsINC Database Search


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MMsINC code: MMs02893868

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N#CCc1cc(C)c(cc1C)C

InChI:

InChI=1/C11H13N/c1-8-6-10(3)11(4-5-12)7-9(8)2/h6-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2219 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -3.21904	SlogP: 2.67791	Reactive groups: 0

Topological Properties
Globularity: 0.0849023	Sterimol/B1: 2.71583	Sterimol/B2: 2.88984	Sterimol/B3: 3.74671
Sterimol/B4: 5.32688	Sterimol/L: 10.3641

Surface and Volume Properties
Accessible surface: 379.35	Positive charged surface: 224.423	Negative charged surface: 154.927	Volume: 180.625
Hydrophobic surface: 307.217	Hydrophilic surface: 72.133

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.