MMsINC Database Search


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MMsINC code: MMs01784759

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(NCCCCNC(=O)\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-19(14-13-17-9-3-1-4-10-17)21-15-7-8-16-22-20(24)18-11-5-2-6-12-18/h1-6,9-14H,7-8,15-16H2,(H,21,23)(H,22,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.754 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.38084	SlogP: 3.0262	Reactive groups: 0

Topological Properties
Globularity: 0.0035715	Sterimol/B1: 2.3731	Sterimol/B2: 2.37795	Sterimol/B3: 3.36069
Sterimol/B4: 4.89225	Sterimol/L: 23.4551

Surface and Volume Properties
Accessible surface: 653.509	Positive charged surface: 381.39	Negative charged surface: 272.118	Volume: 335.375
Hydrophobic surface: 558.235	Hydrophilic surface: 95.274

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.