MMsINC Database Search


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MMsINC code: MMs03256241

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

n1c2c(cc(C)c1CCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7193 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.67949	SlogP: 3.88579	Reactive groups: 0

Topological Properties
Globularity: 0.0632771	Sterimol/B1: 2.23784	Sterimol/B2: 3.33335	Sterimol/B3: 4.24222
Sterimol/B4: 5.73513	Sterimol/L: 14.3737

Surface and Volume Properties
Accessible surface: 453.698	Positive charged surface: 285.659	Negative charged surface: 161.551	Volume: 224.375
Hydrophobic surface: 414.927	Hydrophilic surface: 38.771

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.