MMsINC Database Search


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MMsINC code: MMs00069206

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN(CC=C)CC=C)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6482 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.16414	SlogP: 3.2514	Reactive groups: 1

Topological Properties
Globularity: 0.142123	Sterimol/B1: 2.49642	Sterimol/B2: 2.57125	Sterimol/B3: 7.15414
Sterimol/B4: 7.86779	Sterimol/L: 15.1107

Surface and Volume Properties
Accessible surface: 565.891	Positive charged surface: 371.46	Negative charged surface: 194.432	Volume: 310.5
Hydrophobic surface: 405.392	Hydrophilic surface: 160.499

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

MMs00069207
ASINEX-ZINC00071417