MMsINC Database Search


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MMsINC code: MMs02181208

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cccc2)c(CC)c1C

InChI:

InChI=1/C11H13N/c1-3-9-8(2)12-11-7-5-4-6-10(9)11/h4-7,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9616 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.66386	SlogP: 3.03869	Reactive groups: 0

Topological Properties
Globularity: 0.0714827	Sterimol/B1: 2.08708	Sterimol/B2: 2.26863	Sterimol/B3: 3.41259
Sterimol/B4: 5.95884	Sterimol/L: 10.5806

Surface and Volume Properties
Accessible surface: 367.363	Positive charged surface: 232.204	Negative charged surface: 131.366	Volume: 176.625
Hydrophobic surface: 316.876	Hydrophilic surface: 50.487

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.