MMsINC Database Search


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MMsINC code: MMs03238185

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

n1c2c(cc(CC)c1CCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3001 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.67949	SlogP: 3.74964	Reactive groups: 0

Topological Properties
Globularity: 0.0765299	Sterimol/B1: 2.44675	Sterimol/B2: 2.6002	Sterimol/B3: 3.46833
Sterimol/B4: 6.60083	Sterimol/L: 12.9405

Surface and Volume Properties
Accessible surface: 435.172	Positive charged surface: 275.066	Negative charged surface: 154.927	Volume: 222.625
Hydrophobic surface: 378.218	Hydrophilic surface: 56.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.