MMsINC Database Search


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MMsINC code: MMs03119003

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N1C2C(CCC1)CN(C2)Cc1ccccc1

InChI:

InChI=1/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8275 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -1.80082	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0888559	Sterimol/B1: 3.23025	Sterimol/B2: 3.28863	Sterimol/B3: 3.49633
Sterimol/B4: 4.47458	Sterimol/L: 13.7749

Surface and Volume Properties
Accessible surface: 446.244	Positive charged surface: 338.226	Negative charged surface: 108.018	Volume: 233.75
Hydrophobic surface: 418.88	Hydrophilic surface: 27.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03119004
PUBCHEM-ZINC04399321