MMsINC Database Search


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MMsINC code: MMs02302950

Type: Neutral
Formula: C₉H₁₁N

SMILES:

N(C)c1ccccc1C=C

InChI:

InChI=1/C9H11N/c1-3-8-6-4-5-7-9(8)10-2/h3-7,10H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3351 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.96458	SlogP: 2.3713	Reactive groups: 0

Topological Properties
Globularity: 0.0165644	Sterimol/B1: 2.37294	Sterimol/B2: 2.37705	Sterimol/B3: 3.10762
Sterimol/B4: 5.83315	Sterimol/L: 9.68319

Surface and Volume Properties
Accessible surface: 341.444	Positive charged surface: 214.418	Negative charged surface: 127.026	Volume: 152.5
Hydrophobic surface: 289.099	Hydrophilic surface: 52.345

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.