MMsINC Database Search


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MMsINC code: MMs00023448

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

N#CCc1cc(cc(c1)C)C

InChI:

InChI=1/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9519 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -2.74512	SlogP: 2.36949	Reactive groups: 0

Topological Properties
Globularity: 0.10818	Sterimol/B1: 2.24456	Sterimol/B2: 2.57117	Sterimol/B3: 3.74622
Sterimol/B4: 7.25015	Sterimol/L: 9.90744

Surface and Volume Properties
Accessible surface: 366.085	Positive charged surface: 222.307	Negative charged surface: 143.778	Volume: 164.5
Hydrophobic surface: 287.9	Hydrophilic surface: 78.185

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.