MMsINC Database Search


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MMsINC code: MMs02380880

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

Nc1c2c(c3c(c1)C(CCC3)C)cccc2

InChI:

InChI=1/C15H17N/c1-10-5-4-8-12-11-6-2-3-7-13(11)15(16)9-14(10)12/h2-3,6-7,9-10H,4-5,8,16H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1454 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -5.3751	SlogP: 3.86177	Reactive groups: 0

Topological Properties
Globularity: 0.0521512	Sterimol/B1: 2.52544	Sterimol/B2: 3.39752	Sterimol/B3: 3.62871
Sterimol/B4: 6.04545	Sterimol/L: 12.1024

Surface and Volume Properties
Accessible surface: 420.22	Positive charged surface: 274.201	Negative charged surface: 133.665	Volume: 224.75
Hydrophobic surface: 348.186	Hydrophilic surface: 72.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.