MMsINC Database Search


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MMsINC code: MMs02861718

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

NC1CCCC1c1ccccc1

InChI:

InChI=1/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6892 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.73998	SlogP: 2.2814	Reactive groups: 0

Topological Properties
Globularity: 0.223595	Sterimol/B1: 2.78527	Sterimol/B2: 3.43672	Sterimol/B3: 3.9213
Sterimol/B4: 3.99385	Sterimol/L: 10.8366

Surface and Volume Properties
Accessible surface: 369.687	Positive charged surface: 262.848	Negative charged surface: 106.838	Volume: 178.125
Hydrophobic surface: 326.822	Hydrophilic surface: 42.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02861719
PUBCHEM-ZINC02037168