MMsINC Database Search


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MMsINC code: MMs00537560

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC(=O)N\N=C\C=C\c1ccccc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C21H24N2O2/c1-2-3-8-19-12-14-20(15-13-19)25-17-21(24)23-22-16-7-11-18-9-5-4-6-10-18/h4-7,9-16H,2-3,8,17H2,1H3,(H,23,24)/b11-7+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0305 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.14037	SlogP: 4.22337	Reactive groups: 0

Topological Properties
Globularity: 0.0134025	Sterimol/B1: 2.20032	Sterimol/B2: 2.93873	Sterimol/B3: 4.70433
Sterimol/B4: 5.46966	Sterimol/L: 25.2104

Surface and Volume Properties
Accessible surface: 703.618	Positive charged surface: 432.134	Negative charged surface: 271.485	Volume: 354
Hydrophobic surface: 576.5	Hydrophilic surface: 127.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.