MMsINC Database Search


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MMsINC code: MMs00160316

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NC1CCCC1)c1ccccc1C

InChI:

InChI=1/C19H26N2O2/c1-14-6-2-5-9-17(14)19(23)21-12-10-15(11-13-21)18(22)20-16-7-3-4-8-16/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3979 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.33629	SlogP: 2.90602	Reactive groups: 0

Topological Properties
Globularity: 0.0863833	Sterimol/B1: 2.39801	Sterimol/B2: 4.12246	Sterimol/B3: 5.3976
Sterimol/B4: 5.75663	Sterimol/L: 16.2105

Surface and Volume Properties
Accessible surface: 581.809	Positive charged surface: 408.844	Negative charged surface: 172.966	Volume: 322.125
Hydrophobic surface: 528.025	Hydrophilic surface: 53.784

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.