MMsINC Database Search


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MMsINC code: MMs00842298

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C19H26N2O2/c1-3-13(2)21-17(15-11-7-8-12-16(15)19(21)23)18(22)20-14-9-5-4-6-10-14/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H,20,22)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8649 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.04732	SlogP: 3.5264	Reactive groups: 0

Topological Properties
Globularity: 0.110648	Sterimol/B1: 1.969	Sterimol/B2: 2.93264	Sterimol/B3: 5.60872
Sterimol/B4: 8.65199	Sterimol/L: 14.1108

Surface and Volume Properties
Accessible surface: 570.771	Positive charged surface: 392.359	Negative charged surface: 178.413	Volume: 324.5
Hydrophobic surface: 489.421	Hydrophilic surface: 81.35

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: no related molecules available.