MMsINC Database Search


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MMsINC code: MMs01544339

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CCCc2ccccc2)C(=O)NC12CCC(CC2)CC

InChI:

InChI=1/C19H26N2O2/c1-2-15-10-12-19(13-11-15)17(22)21(18(23)20-19)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H,20,23)/t15-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7531 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.56721	SlogP: 3.50997	Reactive groups: 0

Topological Properties
Globularity: 0.0767997	Sterimol/B1: 3.09653	Sterimol/B2: 3.29527	Sterimol/B3: 4.52857
Sterimol/B4: 6.93484	Sterimol/L: 17.0006

Surface and Volume Properties
Accessible surface: 586.11	Positive charged surface: 398.052	Negative charged surface: 188.058	Volume: 324.25
Hydrophobic surface: 483.538	Hydrophilic surface: 102.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.