MMsINC Database Search


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MMsINC code: MMs00010761

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2cc(ccc2ccc1C)C

InChI:

InChI=1/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3531 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.76073	SlogP: 2.85164	Reactive groups: 0

Topological Properties
Globularity: 0.0179548	Sterimol/B1: 2.51206	Sterimol/B2: 2.51351	Sterimol/B3: 2.60408
Sterimol/B4: 5.37381	Sterimol/L: 11.7929

Surface and Volume Properties
Accessible surface: 367.483	Positive charged surface: 218.109	Negative charged surface: 144.063	Volume: 172.375
Hydrophobic surface: 349.433	Hydrophilic surface: 18.05

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.