MMsINC Database Search


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MMsINC code: MMs03232967

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cc1C(C)C)cccc2

InChI:

InChI=1/C11H13N/c1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0826 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.39171	SlogP: 3.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0833282	Sterimol/B1: 2.48738	Sterimol/B2: 3.0814	Sterimol/B3: 4.13377
Sterimol/B4: 4.72405	Sterimol/L: 11.7026

Surface and Volume Properties
Accessible surface: 378.079	Positive charged surface: 230.853	Negative charged surface: 140.981	Volume: 175.25
Hydrophobic surface: 323.259	Hydrophilic surface: 54.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.