MMsINC Database Search


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MMsINC code: MMs00025673

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N#CCc1ccc(cc1)C(C)C

InChI:

InChI=1/C11H13N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1076 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -3.30164	SlogP: 2.87605	Reactive groups: 0

Topological Properties
Globularity: 0.144605	Sterimol/B1: 2.34106	Sterimol/B2: 3.49402	Sterimol/B3: 3.93235
Sterimol/B4: 5.00641	Sterimol/L: 11.9897

Surface and Volume Properties
Accessible surface: 383.319	Positive charged surface: 240.318	Negative charged surface: 143	Volume: 181
Hydrophobic surface: 266.355	Hydrophilic surface: 116.964

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.