MMsINC Database Search


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MMsINC code: MMs02282138

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

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

InChI:

InChI=1/C12H15N/c1-3-6-10-9(2)13-12-8-5-4-7-11(10)12/h4-5,7-8,13H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7909 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.17908	SlogP: 3.42879	Reactive groups: 0

Topological Properties
Globularity: 0.0634676	Sterimol/B1: 2.43858	Sterimol/B2: 2.9458	Sterimol/B3: 3.06829
Sterimol/B4: 6.45088	Sterimol/L: 11.9608

Surface and Volume Properties
Accessible surface: 396.491	Positive charged surface: 256.715	Negative charged surface: 136.008	Volume: 192.875
Hydrophobic surface: 345.448	Hydrophilic surface: 51.043

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.