MMsINC Database Search


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MMsINC code: MMs00861857

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1(c2CCCCc2c2c1cccc2)C

InChI:

InChI=1/C13H15N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2,4,6,8H,3,5,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6085 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -2.6576	SlogP: 3.41624	Reactive groups: 0

Topological Properties
Globularity: 0.0519781	Sterimol/B1: 1.969	Sterimol/B2: 2.88968	Sterimol/B3: 3.01109
Sterimol/B4: 7.19025	Sterimol/L: 11.9146

Surface and Volume Properties
Accessible surface: 391.451	Positive charged surface: 285.066	Negative charged surface: 101.447	Volume: 201.625
Hydrophobic surface: 385.986	Hydrophilic surface: 5.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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.