MMsINC Database Search


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MMsINC code: MMs00907285

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CCCC)C(c2c1cccc2)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H26N2O2/c1-2-3-13-21-17(15-11-7-8-12-16(15)19(21)23)18(22)20-14-9-5-4-6-10-14/h7-8,11-12,14,17H,2-6,9-10,13H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5772 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.23533	SlogP: 3.528	Reactive groups: 0

Topological Properties
Globularity: 0.0852242	Sterimol/B1: 2.47696	Sterimol/B2: 2.58896	Sterimol/B3: 4.20376
Sterimol/B4: 10.6466	Sterimol/L: 15.3734

Surface and Volume Properties
Accessible surface: 598.264	Positive charged surface: 416.929	Negative charged surface: 181.334	Volume: 327.5
Hydrophobic surface: 510.479	Hydrophilic surface: 87.785

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: no related molecules available.