MMsINC Database Search


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MMsINC code: MMs01782236

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCCC)c1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-12-19-18(22)15-10-6-7-11-16(15)20-17(21)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.459 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.09145	SlogP: 3.00757	Reactive groups: 0

Topological Properties
Globularity: 0.0435684	Sterimol/B1: 2.27979	Sterimol/B2: 3.58834	Sterimol/B3: 3.70334
Sterimol/B4: 8.47811	Sterimol/L: 17.9977

Surface and Volume Properties
Accessible surface: 579.274	Positive charged surface: 371.823	Negative charged surface: 207.452	Volume: 302.125
Hydrophobic surface: 496.588	Hydrophilic surface: 82.686

Pharmacophoric Properties
Hydrogen bond donors: 2	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.