MMsINC Database Search


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MMsINC code: MMs01588970

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)C(NCC)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-3-19-17(14-10-6-5-7-11-14)18(21)20-15-12-8-9-13-16(15)22-4-2/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4789 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.82661	SlogP: 3.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0999354	Sterimol/B1: 3.02377	Sterimol/B2: 3.86153	Sterimol/B3: 4.62518
Sterimol/B4: 8.81071	Sterimol/L: 14.2234

Surface and Volume Properties
Accessible surface: 583.877	Positive charged surface: 385.658	Negative charged surface: 198.219	Volume: 309
Hydrophobic surface: 500.647	Hydrophilic surface: 83.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.