MMsINC Database Search


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MMsINC code: MMs03650333

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

n1ccccc1C1NCCC1Cc1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-6-13(7-3-1)12-14-9-11-18-16(14)15-8-4-5-10-17-15/h1-8,10,14,16,18H,9,11-12H2/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5367 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -2.27647	SlogP: 3.07037	Reactive groups: 0

Topological Properties
Globularity: 0.181059	Sterimol/B1: 3.40174	Sterimol/B2: 3.52322	Sterimol/B3: 4.11507
Sterimol/B4: 6.36271	Sterimol/L: 13.1576

Surface and Volume Properties
Accessible surface: 477.827	Positive charged surface: 329.994	Negative charged surface: 147.833	Volume: 256.25
Hydrophobic surface: 446.237	Hydrophilic surface: 31.59

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

MMs03650334
PUBCHEM-ZINC06269616