MMsINC Database Search


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MMsINC code: MMs02324887

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

N(CC)(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H17N/c1-3-15(4-2)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4683 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.84459	SlogP: 3.686	Reactive groups: 0

Topological Properties
Globularity: 0.250104	Sterimol/B1: 2.3758	Sterimol/B2: 4.53698	Sterimol/B3: 5.42546
Sterimol/B4: 6.0624	Sterimol/L: 11.3824

Surface and Volume Properties
Accessible surface: 420.901	Positive charged surface: 268.246	Negative charged surface: 145.945	Volume: 222.375
Hydrophobic surface: 367.148	Hydrophilic surface: 53.753

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.