MMsINC Database Search


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MMsINC code: MMs03264542

Type: Neutral
Formula: C₁₉H₃₂N₂

SMILES:

N(=C(/Nc1ccc(cc1)C)\C(CCCC)CC)/CCCC

InChI:

InChI=1/C19H32N2/c1-5-8-10-17(7-3)19(20-15-9-6-2)21-18-13-11-16(4)12-14-18/h11-14,17H,5-10,15H2,1-4H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8335 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -5.67164	SlogP: 5.82192	Reactive groups: 0

Topological Properties
Globularity: 0.390698	Sterimol/B1: 2.09583	Sterimol/B2: 2.42862	Sterimol/B3: 8.63479
Sterimol/B4: 9.47898	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 623.029	Positive charged surface: 442.955	Negative charged surface: 180.075	Volume: 335.5
Hydrophobic surface: 548.79	Hydrophilic surface: 74.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.