MMsINC Database Search


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MMsINC code: MMs00842583

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C19H26N2O2/c1-14(15-8-4-3-5-9-15)21-17(22)12-13-19(21,2)18(23)20-16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,23)/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3292 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.44046	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.247236	Sterimol/B1: 1.969	Sterimol/B2: 5.46443	Sterimol/B3: 5.9339
Sterimol/B4: 6.87379	Sterimol/L: 13.6946

Surface and Volume Properties
Accessible surface: 532.914	Positive charged surface: 349.493	Negative charged surface: 183.422	Volume: 324.625
Hydrophobic surface: 458.456	Hydrophilic surface: 74.458

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.