MMsINC Database Search


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MMsINC code: MMs03055031

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1c2c(CC1c1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H15N/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16-15/h2-9,15-16H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2963 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.60703	SlogP: 3.79979	Reactive groups: 0

Topological Properties
Globularity: 0.102381	Sterimol/B1: 2.76463	Sterimol/B2: 3.17837	Sterimol/B3: 4.16556
Sterimol/B4: 5.01282	Sterimol/L: 13.8658

Surface and Volume Properties
Accessible surface: 449.739	Positive charged surface: 275.845	Negative charged surface: 173.894	Volume: 225.875
Hydrophobic surface: 425.544	Hydrophilic surface: 24.195

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.