MMsINC Database Search


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MMsINC code: MMs02931371

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

n1(c2c(cc1)c(ccc2C)C)C

InChI:

InChI=1/C11H13N/c1-8-4-5-9(2)11-10(8)6-7-12(11)3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5638 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.20318	SlogP: 3.15434	Reactive groups: 0

Topological Properties
Globularity: 0.0360364	Sterimol/B1: 2.51084	Sterimol/B2: 2.51215	Sterimol/B3: 4.44071
Sterimol/B4: 5.02442	Sterimol/L: 10.2695

Surface and Volume Properties
Accessible surface: 359.947	Positive charged surface: 229.951	Negative charged surface: 124.886	Volume: 177.625
Hydrophobic surface: 339.965	Hydrophilic surface: 19.982

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.