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MMsINC code: MMs03465630

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

N(CC#C)(C)C1C=Cc2c1cccc2

InChI:

InChI=1/C13H13N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-9,13H,10H2,2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9637 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.8032	SlogP: 2.41501	Reactive groups: 0

Topological Properties
Globularity: 0.208979	Sterimol/B1: 2.50739	Sterimol/B2: 3.64806	Sterimol/B3: 4.24789
Sterimol/B4: 5.17731	Sterimol/L: 11.353

Surface and Volume Properties
Accessible surface: 410.238	Positive charged surface: 241.594	Negative charged surface: 168.644	Volume: 203.5
Hydrophobic surface: 376.468	Hydrophilic surface: 33.77

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

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

MMs03465631
PUBCHEM-ZINC05965453