MMsINC Database Search


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MMsINC code: MMs02841152

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N(Cc1ccccc1)C(C#C)C

InChI:

InChI=1/C11H13N/c1-3-10(2)12-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6881 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.37124	SlogP: 2.06431	Reactive groups: 0

Topological Properties
Globularity: 0.0892408	Sterimol/B1: 2.18914	Sterimol/B2: 3.16175	Sterimol/B3: 3.24168
Sterimol/B4: 5.29348	Sterimol/L: 12.4431

Surface and Volume Properties
Accessible surface: 408.94	Positive charged surface: 223.002	Negative charged surface: 185.938	Volume: 184.25
Hydrophobic surface: 357.166	Hydrophilic surface: 51.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02841153
PUBCHEM-ZINC01998713