MMsINC Database Search


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MMsINC code: MMs03584083

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(N\C(=C\C=C/c1ccccc1)\C(=O)NCC)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-2-21-20(24)18(15-9-12-16-10-5-3-6-11-16)22-19(23)17-13-7-4-8-14-17/h3-15H,2H2,1H3,(H,21,24)(H,22,23)/b12-9-,18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.622 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.18933	SlogP: 3.1498	Reactive groups: 0

Topological Properties
Globularity: 0.0543271	Sterimol/B1: 2.53442	Sterimol/B2: 3.35611	Sterimol/B3: 3.40893
Sterimol/B4: 9.24803	Sterimol/L: 16.9344

Surface and Volume Properties
Accessible surface: 595.434	Positive charged surface: 338.756	Negative charged surface: 256.678	Volume: 325.125
Hydrophobic surface: 509.376	Hydrophilic surface: 86.058

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.