MMsINC Database Search


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MMsINC code: MMs02310775

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

n1cc(ccc1)CC1CCCC1

InChI:

InChI=1/C11H15N/c1-2-5-10(4-1)8-11-6-3-7-12-9-11/h3,6-7,9-10H,1-2,4-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.692 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -2.76127	SlogP: 2.81427	Reactive groups: 0

Topological Properties
Globularity: 0.117975	Sterimol/B1: 2.61859	Sterimol/B2: 3.01901	Sterimol/B3: 4.00695
Sterimol/B4: 4.05415	Sterimol/L: 11.8193

Surface and Volume Properties
Accessible surface: 374.006	Positive charged surface: 286.187	Negative charged surface: 87.8197	Volume: 182.375
Hydrophobic surface: 358.181	Hydrophilic surface: 15.825

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.