MMsINC Database Search


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MMsINC code: MMs03727875

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N(CCC=N)(C)C1CCc2c1cccc2

InChI:

InChI=1/C13H18N2/c1-15(10-4-9-14)13-8-7-11-5-2-3-6-12(11)13/h2-3,5-6,9,13-14H,4,7-8,10H2,1H3/b14-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2709 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -1.7572	SlogP: 2.74084	Reactive groups: 0

Topological Properties
Globularity: 0.241551	Sterimol/B1: 2.49804	Sterimol/B2: 2.70235	Sterimol/B3: 4.68788
Sterimol/B4: 6.87264	Sterimol/L: 10.5467

Surface and Volume Properties
Accessible surface: 433.636	Positive charged surface: 318.353	Negative charged surface: 115.282	Volume: 222.25
Hydrophobic surface: 355.966	Hydrophilic surface: 77.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03727878
PUBCHEM-ZINC06437396