MMsINC Database Search


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MMsINC code: MMs02384191

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1C2C(CC(CC2)C)c2c1cccc2

InChI:

InChI=1/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,9,11,13-14H,6-8H2,1H3/t9-,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1302 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.02436	SlogP: 3.3843	Reactive groups: 0

Topological Properties
Globularity: 0.104711	Sterimol/B1: 2.15308	Sterimol/B2: 2.87009	Sterimol/B3: 4.29484
Sterimol/B4: 5.26633	Sterimol/L: 11.9162

Surface and Volume Properties
Accessible surface: 394.752	Positive charged surface: 276.889	Negative charged surface: 117.863	Volume: 202
Hydrophobic surface: 348.91	Hydrophilic surface: 45.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.