MMsINC Database Search


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MMsINC code: MMs02862895

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1c2CCCCc2cc2c1cccc2NCC

InChI:

InChI=1/C15H18N2/c1-2-16-14-8-5-9-15-12(14)10-11-6-3-4-7-13(11)17-15/h5,8-10,16H,2-4,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1639 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.1859	SlogP: 3.54534	Reactive groups: 0

Topological Properties
Globularity: 0.0290041	Sterimol/B1: 2.00314	Sterimol/B2: 2.92841	Sterimol/B3: 2.98058
Sterimol/B4: 7.57594	Sterimol/L: 14.1036

Surface and Volume Properties
Accessible surface: 465.59	Positive charged surface: 327.026	Negative charged surface: 133.279	Volume: 242
Hydrophobic surface: 412.628	Hydrophilic surface: 52.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.