MMsINC Database Search


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MMsINC code: MMs02765921

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

n1ccc(cc1)C1CCC=CC1

InChI:

InChI=1/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-2,6-10H,3-5H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4318 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -1.9104	SlogP: 2.9053	Reactive groups: 0

Topological Properties
Globularity: 0.191856	Sterimol/B1: 2.32483	Sterimol/B2: 2.84868	Sterimol/B3: 3.94959
Sterimol/B4: 4.41223	Sterimol/L: 11.3712

Surface and Volume Properties
Accessible surface: 361.397	Positive charged surface: 270.888	Negative charged surface: 90.5093	Volume: 174.5
Hydrophobic surface: 313.909	Hydrophilic surface: 47.488

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: no related molecules available.