MMsINC Database Search


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MMsINC code: MMs02181540

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

n1cc2CCCCc2cc1-c1ccccc1

InChI:

InChI=1/C15H15N/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-3,6-7,10-11H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4864 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -4.08471	SlogP: 3.62734	Reactive groups: 0

Topological Properties
Globularity: 0.0220568	Sterimol/B1: 2.94374	Sterimol/B2: 2.95537	Sterimol/B3: 3.55995
Sterimol/B4: 4.76543	Sterimol/L: 14.274

Surface and Volume Properties
Accessible surface: 439.082	Positive charged surface: 284.142	Negative charged surface: 149.405	Volume: 224.125
Hydrophobic surface: 425.434	Hydrophilic surface: 13.648

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.